(6S)-7-[[2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C16H13ClN8O6S3 — CID 22818666

About (6S)-7-[[2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22818666) has the molecular formula C16H13ClN8O6S3 and a molecular weight of 544.98 g/mol. Its IUPAC name is (6S)-7-[[2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[[2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22818666
• Molecular Formula: C16H13ClN8O6S3
• Molecular Weight: 544.98 g/mol
• Exact Mass: 543.98
• IUPAC Name: (6S)-7-[[2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=O)c3nc(NC=O)sc3Cl)[C@@H]2SC1
• InChI: InChI=1S/C16H13ClN8O6S3/c1-24-16(21-22-23-24)33-3-5-2-32-13-7(12(29)25(13)8(5)14(30)31)19-11(28)9(27)6-10(17)34-15(20-6)18-4-26/h4,7,13H,2-3H2,1H3,(H,19,28)(H,30,31)(H,18,20,26)/t7?,13-/m0/s1
• InChIKey: KMOVJBTZADCXQE-GRSHUZJTSA-N
• XLogP: -0.40
• TPSA: 189.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.98
LogP ≤ 5	-0.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-[[2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22818666) is (6S)-7-[[2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-7-[[2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-7-[[2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=O)c3nc(NC=O)sc3Cl)[C@@H]2SC1.

What is the InChIKey of (6S)-7-[[2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is KMOVJBTZADCXQE-GRSHUZJTSA-N. The full InChI is InChI=1S/C16H13ClN8O6S3/c1-24-16(21-22-23-24)33-3-5-2-32-13-7(12(29)25(13)8(5)14(30)31)19-11(28)9(27)6-10(17)34-15(20-6)18-4-26/h4,7,13H,2-3H2,1H3,(H,19,28)(H,30,31)(H,18,20,26)/t7?,13-/m0/s1.

What are the key properties of (6S)-7-[[2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-7-[[2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 544.98 g/mol, XLogP of -0.40, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22818666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).