0WO

(2R,4S)-2-[(R)-carboxy{[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonyl]amino}methyl]-5,5-dimethyl-1,3-thiazolidine-4-carbo xylic acid

Created: 2012-07-27
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count50
Chiral Atom Count3
Bond Count52
Aromatic Bond Count11
2D diagram of 0WO
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Chemical Component Summary

Name(2R,4S)-2-[(R)-carboxy{[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonyl]amino}methyl]-5,5-dimethyl-1,3-thiazolidine-4-carbo xylic acid
SynonymsOxacillin, hydroxylated form
Systematic Name (OpenEye OEToolkits)(2R,4S)-5,5-dimethyl-2-[(1R)-1-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonylamino]-2-oxidanyl-2-oxidanylidene-ethyl]-1,3-thiazolidine-4-carboxylic acid
FormulaC19 H21 N3 O6 S
Molecular Weight419.452
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(NC(C(=O)O)C1SC(C(N1)C(=O)O)(C)C)c3c(onc3c2ccccc2)C
SMILESCACTVS3.370Cc1onc(c2ccccc2)c1C(=O)N[CH]([CH]3N[CH](C(O)=O)C(C)(C)S3)C(O)=O
SMILESOpenEye OEToolkits1.7.6Cc1c(c(no1)c2ccccc2)C(=O)NC(C3NC(C(S3)(C)C)C(=O)O)C(=O)O
Canonical SMILESCACTVS3.370 Cc1onc(c2ccccc2)c1C(=O)N[C@@H]([C@@H]3N[C@@H](C(O)=O)C(C)(C)S3)C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.6 Cc1c(c(no1)c2ccccc2)C(=O)N[C@@H]([C@@H]3N[C@H](C(S3)(C)C)C(=O)O)C(=O)O
InChIInChI1.03 InChI=1S/C19H21N3O6S/c1-9-11(12(22-28-9)10-7-5-4-6-8-10)15(23)20-13(17(24)25)16-21-14(18(26)27)19(2,3)29-16/h4-8,13-14,16,21H,1-3H3,(H,20,23)(H,24,25)(H,26,27)/t13-,14-,16+/m0/s1
InChIKeyInChI1.03 JCHZLBSPYSDECZ-OFQRWUPVSA-N

Related Resource References

Resource NameReference
PubChem 26579868