7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-8-oxo-3-(1,2,5-thiadiazol-3-ylsulfanyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C15H12ClN7O5S3 — CID 91253431

About 7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-8-oxo-3-(1,2,5-thiadiazol-3-ylsulfanyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-8-oxo-3-(1,2,5-thiadiazol-3-ylsulfanyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 91253431) has the molecular formula C15H12ClN7O5S3 and a molecular weight of 501.96 g/mol. Its IUPAC name is 7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-8-oxo-3-(1,2,5-thiadiazol-3-ylsulfanyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-8-oxo-3-(1,2,5-thiadiazol-3-ylsulfanyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 91253431
• Molecular Formula: C15H12ClN7O5S3
• Molecular Weight: 501.96 g/mol
• Exact Mass: 500.98
• IUPAC Name: 7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-8-oxo-3-(1,2,5-thiadiazol-3-ylsulfanyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Nc1nc(C(N=O)C(=O)NC2C(=O)N3C(C(=O)O)=C(Sc4cnsn4)CCC23)c(Cl)s1
• InChI: InChI=1S/C15H12ClN7O5S3/c16-11-8(20-15(17)30-11)9(21-28)12(24)19-7-4-1-2-5(29-6-3-18-31-22-6)10(14(26)27)23(4)13(7)25/h3-4,7,9H,1-2H2,(H2,17,20)(H,19,24)(H,26,27)
• InChIKey: FIIDEUBLRVCZAJ-UHFFFAOYSA-N
• XLogP: 1.62
• TPSA: 180.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.96
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-8-oxo-3-(1,2,5-thiadiazol-3-ylsulfanyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 91253431) is 7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-8-oxo-3-(1,2,5-thiadiazol-3-ylsulfanyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for 7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-8-oxo-3-(1,2,5-thiadiazol-3-ylsulfanyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Nc1nc(C(N=O)C(=O)NC2C(=O)N3C(C(=O)O)=C(Sc4cnsn4)CCC23)c(Cl)s1.

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

The InChIKey is FIIDEUBLRVCZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN7O5S3/c16-11-8(20-15(17)30-11)9(21-28)12(24)19-7-4-1-2-5(29-6-3-18-31-22-6)10(14(26)27)23(4)13(7)25/h3-4,7,9H,1-2H2,(H2,17,20)(H,19,24)(H,26,27).

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

7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-8-oxo-3-(1,2,5-thiadiazol-3-ylsulfanyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 501.96 g/mol, XLogP of 1.62, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-8-oxo-3-(1,2,5-thiadiazol-3-ylsulfanyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 91253431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).