CE4

(2R)-2-[(R)-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}(carboxy)methyl]-5-methylidene-5,6-dihydro -2H-1,3-thiazine-4-carboxylic acid

Created: 2017-01-20
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count42
Chiral Atom Count2
Bond Count43
Aromatic Bond Count5
2D diagram of CE4
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Chemical Component Summary

Name(2R)-2-[(R)-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}(carboxy)methyl]-5-methylidene-5,6-dihydro -2H-1,3-thiazine-4-carboxylic acid
Synonymscefotaxime, hydrolyzed, C3'-cleaved, open, unbound form
Systematic Name (OpenEye OEToolkits)(2~{R})-2-[(1~{R})-1-[[(2~{Z})-2-(2-azanyl-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-2-oxidanyl-2-oxidanylidene-ethyl]-5-methylidene-2~{H}-1,3-thiazine-4-carboxylic acid
FormulaC14 H15 N5 O6 S2
Molecular Weight413.429
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C=C2/C(C(O)=O)=NC(C(C(O)=O)NC(/C(c1csc(n1)N)=N\OC)=O)SC2
SMILESCACTVS3.385CON=C(C(=O)N[CH]([CH]1SCC(=C)C(=N1)C(O)=O)C(O)=O)c2csc(N)n2
SMILESOpenEye OEToolkits2.0.6CON=C(c1csc(n1)N)C(=O)NC(C2N=C(C(=C)CS2)C(=O)O)C(=O)O
Canonical SMILESCACTVS3.385 CO\N=C(/C(=O)N[C@@H]([C@H]1SCC(=C)C(=N1)C(O)=O)C(O)=O)c2csc(N)n2
Canonical SMILESOpenEye OEToolkits2.0.6 CO/N=C(/c1csc(n1)N)\C(=O)N[C@@H]([C@@H]2N=C(C(=C)CS2)C(=O)O)C(=O)O
InChIInChI1.03 InChI=1S/C14H15N5O6S2/c1-5-3-26-11(18-7(5)12(21)22)9(13(23)24)17-10(20)8(19-25-2)6-4-27-14(15)16-6/h4,9,11H,1,3H2,2H3,(H2,15,16)(H,17,20)(H,21,22)(H,23,24)/b19-8-/t9-,11+/m0/s1
InChIKeyInChI1.03 ZRDXEERHKBZJMY-KTFFUYHOSA-N

Related Resource References

Resource NameReference
PubChem 6323466