(6S)-7-[[2-amino-2-(1,3-thiazol-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C12H12N4O4S2 — CID 22818998

IUPAC(6S)-7-[[2-amino-2-(1,3-thiazol-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESNC(C(=O)NC1C(=O)N2C(C(=O)O)=CCS[C@@H]12)c1nccs1
InChIInChI=1S/C12H12N4O4S2/c13-6(9-14-2-4-21-9)8(17)15-7-10(18)16-5(12(19)20)1-3-22-11(7)16/h1-2,4,6-7,11H,3,13H2,(H,15,17)(H,19,20)/t6?,7?,11-/m0/s1
InChIKeyNWAIJYIOACCWGA-OGIFLDNPSA-N
MW340.39 g/mol
LogP-0.49
Rot. Bonds4

About (6S)-7-[[2-amino-2-(1,3-thiazol-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[2-amino-2-(1,3-thiazol-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22818998) has the molecular formula C12H12N4O4S2 and a molecular weight of 340.39 g/mol. Its IUPAC name is (6S)-7-[[2-amino-2-(1,3-thiazol-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-7-[[2-amino-2-(1,3-thiazol-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID22818998
Molecular FormulaC12H12N4O4S2
Molecular Weight340.39 g/mol
Exact Mass340.03
IUPAC Name(6S)-7-[[2-amino-2-(1,3-thiazol-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESNC(C(=O)NC1C(=O)N2C(C(=O)O)=CCS[C@@H]12)c1nccs1
InChIInChI=1S/C12H12N4O4S2/c13-6(9-14-2-4-21-9)8(17)15-7-10(18)16-5(12(19)20)1-3-22-11(7)16/h1-2,4,6-7,11H,3,13H2,(H,15,17)(H,19,20)/t6?,7?,11-/m0/s1
InChIKeyNWAIJYIOACCWGA-OGIFLDNPSA-N
XLogP-0.49
TPSA125.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (6S)-7-[[2-amino-2-(1,3-thiazol-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(6S,7R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22825567
(6R,7R)-8-oxo-7-[(2-pyridin-4-ylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88644021
[(6S,7R)-7-[[2-amino-2-(1,2-thiazol-3-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate
CID 70570315
(6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88650775
(7R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 12941983
(6S)-7-[(3-hydroxybenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54066395
(6R,7R)-7-[[(2Z)-2-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10790959
(6R)-7-[[2-[2-(acetyloxymethoxycarbonyl)phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70537341
(6S,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54280580
(7S)-7-[[(2S)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 2729206
(2R)-2-amino-2-(1,3-thiazol-2-yl)acetic acid
CID 22823511
(6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-dimethoxyphosphorylprop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10072940

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[2-amino-2-(1,3-thiazol-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S)-7-[[2-amino-2-(1,3-thiazol-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22818998) is (6S)-7-[[2-amino-2-(1,3-thiazol-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S)-7-[[2-amino-2-(1,3-thiazol-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S)-7-[[2-amino-2-(1,3-thiazol-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NC(C(=O)NC1C(=O)N2C(C(=O)O)=CCS[C@@H]12)c1nccs1.
What is the InChIKey of (6S)-7-[[2-amino-2-(1,3-thiazol-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is NWAIJYIOACCWGA-OGIFLDNPSA-N. The full InChI is InChI=1S/C12H12N4O4S2/c13-6(9-14-2-4-21-9)8(17)15-7-10(18)16-5(12(19)20)1-3-22-11(7)16/h1-2,4,6-7,11H,3,13H2,(H,15,17)(H,19,20)/t6?,7?,11-/m0/s1.
What are the key properties of (6S)-7-[[2-amino-2-(1,3-thiazol-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S)-7-[[2-amino-2-(1,3-thiazol-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 340.39 g/mol, XLogP of -0.49, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-[[2-amino-2-(1,3-thiazol-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22818998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).