(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C14H12N6O4S4 — CID 54282733

About (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54282733) has the molecular formula C14H12N6O4S4 and a molecular weight of 456.56 g/mol. Its IUPAC name is (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54282733
• Molecular Formula: C14H12N6O4S4
• Molecular Weight: 456.56 g/mol
• Exact Mass: 455.98
• IUPAC Name: (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Nc1nc(CC(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(Sc4cnns4)CS[C@@H]23)cs1
• InChI: InChI=1S/C14H12N6O4S4/c15-14-17-5(3-26-14)1-7(21)18-9-11(22)20-10(13(23)24)6(4-25-12(9)20)27-8-2-16-19-28-8/h2-3,9,12H,1,4H2,(H2,15,17)(H,18,21)(H,23,24)/t9-,12+/m1/s1
• InChIKey: RRYCIABXLKDUBF-SKDRFNHKSA-N
• XLogP: 0.61
• TPSA: 151.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.56
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54282733) is (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Nc1nc(CC(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(Sc4cnns4)CS[C@@H]23)cs1.

What is the InChIKey of (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is RRYCIABXLKDUBF-SKDRFNHKSA-N. The full InChI is InChI=1S/C14H12N6O4S4/c15-14-17-5(3-26-14)1-7(21)18-9-11(22)20-10(13(23)24)6(4-25-12(9)20)27-8-2-16-19-28-8/h2-3,9,12H,1,4H2,(H2,15,17)(H,18,21)(H,23,24)/t9-,12+/m1/s1.

What are the key properties of (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 456.56 g/mol, XLogP of 0.61, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54282733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).