(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3-chloroprop-2-enoyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C16H15ClN6O4S4 — CID 173429409

About (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3-chloroprop-2-enoyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3-chloroprop-2-enoyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 173429409) has the molecular formula C16H15ClN6O4S4 and a molecular weight of 519.06 g/mol. Its IUPAC name is (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3-chloroprop-2-enoyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3-chloroprop-2-enoyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 173429409
• Molecular Formula: C16H15ClN6O4S4
• Molecular Weight: 519.06 g/mol
• Exact Mass: 517.97
• IUPAC Name: (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3-chloroprop-2-enoyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: Nc1nc(C(=CCl)C(=O)NC2C(=O)N3CC(CSc4cnns4)(C(=O)O)CS[C@H]23)cs1
• InChI: InChI=1S/C16H15ClN6O4S4/c17-1-7(8-3-28-15(18)20-8)11(24)21-10-12(25)23-4-16(14(26)27,6-30-13(10)23)5-29-9-2-19-22-31-9/h1-3,10,13H,4-6H2,(H2,18,20)(H,21,24)(H,26,27)/t10?,13-,16?/m1/s1
• InChIKey: AIDCWSZFKSHQRW-XNVJVGRKSA-N
• XLogP: 1.42
• TPSA: 151.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.06
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3-chloroprop-2-enoyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3-chloroprop-2-enoyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 173429409) is (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3-chloroprop-2-enoyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

What is the SMILES notation for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3-chloroprop-2-enoyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The canonical SMILES for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3-chloroprop-2-enoyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is Nc1nc(C(=CCl)C(=O)NC2C(=O)N3CC(CSc4cnns4)(C(=O)O)CS[C@H]23)cs1.

What is the InChIKey of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3-chloroprop-2-enoyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is AIDCWSZFKSHQRW-XNVJVGRKSA-N. The full InChI is InChI=1S/C16H15ClN6O4S4/c17-1-7(8-3-28-15(18)20-8)11(24)21-10-12(25)23-4-16(14(26)27,6-30-13(10)23)5-29-9-2-19-22-31-9/h1-3,10,13H,4-6H2,(H2,18,20)(H,21,24)(H,26,27)/t10?,13-,16?/m1/s1.

What are the key properties of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3-chloroprop-2-enoyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3-chloroprop-2-enoyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 519.06 g/mol, XLogP of 1.42, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3-chloroprop-2-enoyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 173429409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).