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115065-79-7

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Basic Information
CAS No.: 115065-79-7
Name: 2-[2-[[(Phenylmethoxy)carbonyl]amino]-4-thiazolyl]-2-pentenedioic acid 5-(3-methyl-2-butenyl) ester
Molecular Structure:
Molecular Structure of 115065-79-7 (2-[2-[[(Phenylmethoxy)carbonyl]amino]-4-thiazolyl]-2-pentenedioic acid 5-(3-methyl-2-butenyl) ester)
Formula: C21H22N2O6S
Molecular Weight: 430.47
Synonyms: 2-Pentenedioicacid, 2-[2-[[(phenylmethoxy)carbonyl]amino]-4-thiazolyl]-,5-(3-methyl-2-butenyl) ester (9CI);2-Pentenedioic acid,2-[2-[[(phenylmethoxy)carbonyl]amino]-4-thiazolyl]-, 5-(3-methyl-2-buten-1-yl)ester;Ceftibuten Sidechain;
EINECS: 601-343-4
Density: 1.329 g/cm3
PSA: 143.06000
LogP: 4.33230
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Chemistry

Molecular Structure of 2-[2-[[(Phenylmethoxy)carbonyl]amino]-4-thiazolyl]-2-pentenedioic acid 5-(3-methyl-2-butenyl) ester (CAS NO.115065-79-7):

Systematic Name: 2-Pentenedioic acid, 2-[2-[[(phenylmethoxy)carbonyl]amino]-4-thiazolyl]-, 5-(3-methyl-2-buten-1-yl) ester, (2E)-
SMILES: O=C(Nc1nc(cs1)/C(=C\CC(=O)OC\C=C(/C)C)C(O)=O)OCc2ccccc2
InChI: InChI=1/C21H22N2O6S/c1-14(2)10-11-28-18(24)9-8-16(19(25)26)17-13-30-20(22-17)23-21(27)29-12-15-6-4-3-5-7-15/h3-8,10,13H,9,11-12H2,1-2H3,(H,25,26)(H,22,23,27)/b16-8+
InChIKey: QSJNRPJXKFDFPH-LZYBPNLTBC 
Empirical Formula: C21H22N2O6S
Molecular Weight: 430.4742
Nominal Mass: 430
Average Mass: 430.4742
Monoisotopic Mass: 430.119856 
H bond acceptors: 8
H bond donors: 2
Freely Rotating Bonds: 10
Index of Refraction: 1.618
Molar Refractivity: 113.43 cm3
Molar Volume: 323.6 cm3
Surface Tension: 57.6 dyne/cm
Density: 1.329 g/cm3

Specification

  2-[2-[[(Phenylmethoxy)carbonyl]amino]-4-thiazolyl]-2-pentenedioic acid 5-(3-methyl-2-butenyl) ester (CAS NO.115065-79-7), its Synonyms are Ceftibuten Sidechain ; 2-Pentenedioic acid, 2-[2-[[(phenylmethoxy)carbonyl]amino]-4-thiazolyl]-, 5-(3-methyl-2-buten-1-yl) ester, (2E)- ; (2E)-2-(2-{[(Benzyloxy)carbonyl]amino}-1,3-thiazol-4-yl)-5-[(3-methylbut-2-en-1-yl)oxy]-5-oxopent-2-enoic acid .

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