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

C19H17ClN6O5S2 — CID 91407156

About 7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-8-oxo-3-(pyridin-4-ylmethylsulfanyl)-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-(pyridin-4-ylmethylsulfanyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 91407156) has the molecular formula C19H17ClN6O5S2 and a molecular weight of 508.97 g/mol. Its IUPAC name is 7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-8-oxo-3-(pyridin-4-ylmethylsulfanyl)-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-(pyridin-4-ylmethylsulfanyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 91407156
• Molecular Formula: C19H17ClN6O5S2
• Molecular Weight: 508.97 g/mol
• Exact Mass: 508.04
• IUPAC Name: 7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-8-oxo-3-(pyridin-4-ylmethylsulfanyl)-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(SCc4ccncc4)CCC23)c(Cl)s1
• InChI: InChI=1S/C19H17ClN6O5S2/c20-15-12(24-19(21)33-15)13(25-31)16(27)23-11-9-1-2-10(14(18(29)30)26(9)17(11)28)32-7-8-3-5-22-6-4-8/h3-6,9,11,13H,1-2,7H2,(H2,21,24)(H,23,27)(H,29,30)
• InChIKey: ORESOILZXXEVMQ-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 167.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.97
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-(pyridin-4-ylmethylsulfanyl)-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-(pyridin-4-ylmethylsulfanyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 91407156) is 7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-8-oxo-3-(pyridin-4-ylmethylsulfanyl)-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-(pyridin-4-ylmethylsulfanyl)-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-(pyridin-4-ylmethylsulfanyl)-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(SCc4ccncc4)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-(pyridin-4-ylmethylsulfanyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is ORESOILZXXEVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6O5S2/c20-15-12(24-19(21)33-15)13(25-31)16(27)23-11-9-1-2-10(14(18(29)30)26(9)17(11)28)32-7-8-3-5-22-6-4-8/h3-6,9,11,13H,1-2,7H2,(H2,21,24)(H,23,27)(H,29,30).

What are the key properties of 7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-8-oxo-3-(pyridin-4-ylmethylsulfanyl)-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-(pyridin-4-ylmethylsulfanyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 508.97 g/mol, XLogP of 2.30, 8 rotatable bonds, 3 hydrogen bond donors, and 10 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-(pyridin-4-ylmethylsulfanyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 91407156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).