(6R)-7-amino-8-oxo-3-(1,3-thiazole-4-carbonylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C12H13N3O4S3 — CID 88841054

IUPAC(6R)-7-amino-8-oxo-3-(1,3-thiazole-4-carbonylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESNC1C(=O)N2CC(CSC(=O)c3cscn3)(C(=O)O)CS[C@H]12
InChIInChI=1S/C12H13N3O4S3/c13-7-8(16)15-2-12(11(18)19,3-21-9(7)15)4-22-10(17)6-1-20-5-14-6/h1,5,7,9H,2-4,13H2,(H,18,19)/t7?,9-,12?/m1/s1
InChIKeyBSAKXECSVZQQTA-QAHKDPLZSA-N
MW359.45 g/mol
LogP0.33
Rot. Bonds4

About (6R)-7-amino-8-oxo-3-(1,3-thiazole-4-carbonylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-amino-8-oxo-3-(1,3-thiazole-4-carbonylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 88841054) has the molecular formula C12H13N3O4S3 and a molecular weight of 359.45 g/mol. Its IUPAC name is (6R)-7-amino-8-oxo-3-(1,3-thiazole-4-carbonylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-amino-8-oxo-3-(1,3-thiazole-4-carbonylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
PubChem CID88841054
Molecular FormulaC12H13N3O4S3
Molecular Weight359.45 g/mol
Exact Mass359.01
IUPAC Name(6R)-7-amino-8-oxo-3-(1,3-thiazole-4-carbonylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESNC1C(=O)N2CC(CSC(=O)c3cscn3)(C(=O)O)CS[C@H]12
InChIInChI=1S/C12H13N3O4S3/c13-7-8(16)15-2-12(11(18)19,3-21-9(7)15)4-22-10(17)6-1-20-5-14-6/h1,5,7,9H,2-4,13H2,(H,18,19)/t7?,9-,12?/m1/s1
InChIKeyBSAKXECSVZQQTA-QAHKDPLZSA-N
XLogP0.33
TPSA113.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(6R)-7-amino-8-oxo-3-(1,2,4-thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 67887573
(6R)-7-amino-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70357820
(6R)-7-amino-3-[(4-carboxy-2-pyridinyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70487046
(6R)-7-amino-8-oxo-3-(pyrazin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 88732197
(6R)-7-amino-3-[[5-(hydroxymethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70584347
(6R)-7-amino-3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70530304
(6R,7R)-7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride
CID 67768665
(6R)-7-amino-3-[(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70360303
(6R)-7-amino-3-[[4,6-diamino-1-(4-hydroxyphenyl)pyrimidin-1-ium-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 67788433
(6R)-7-amino-8-oxo-3-[[5-(2-sulfoethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 88683640
(6R)-7-amino-8-oxo-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 88796546
(6R)-7-[[2-methoxyimino-2-(1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1,2,4-thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173400591

Frequently Asked Questions

What is the IUPAC name of (6R)-7-amino-8-oxo-3-(1,3-thiazole-4-carbonylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The IUPAC name of (6R)-7-amino-8-oxo-3-(1,3-thiazole-4-carbonylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 88841054) is (6R)-7-amino-8-oxo-3-(1,3-thiazole-4-carbonylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.
What is the SMILES notation for (6R)-7-amino-8-oxo-3-(1,3-thiazole-4-carbonylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The canonical SMILES for (6R)-7-amino-8-oxo-3-(1,3-thiazole-4-carbonylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is NC1C(=O)N2CC(CSC(=O)c3cscn3)(C(=O)O)CS[C@H]12.
What is the InChIKey of (6R)-7-amino-8-oxo-3-(1,3-thiazole-4-carbonylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The InChIKey is BSAKXECSVZQQTA-QAHKDPLZSA-N. The full InChI is InChI=1S/C12H13N3O4S3/c13-7-8(16)15-2-12(11(18)19,3-21-9(7)15)4-22-10(17)6-1-20-5-14-6/h1,5,7,9H,2-4,13H2,(H,18,19)/t7?,9-,12?/m1/s1.
What are the key properties of (6R)-7-amino-8-oxo-3-(1,3-thiazole-4-carbonylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
(6R)-7-amino-8-oxo-3-(1,3-thiazole-4-carbonylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 359.45 g/mol, XLogP of 0.33, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-amino-8-oxo-3-(1,3-thiazole-4-carbonylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 88841054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).