(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-[(2-carboxy-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H16N8O7S3 — CID 88641042

About (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-[(2-carboxy-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-[(2-carboxy-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88641042) has the molecular formula C20H16N8O7S3 and a molecular weight of 576.60 g/mol. Its IUPAC name is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-[(2-carboxy-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-[(2-carboxy-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88641042
• Molecular Formula: C20H16N8O7S3
• Molecular Weight: 576.60 g/mol
• Exact Mass: 576.03
• IUPAC Name: (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-[(2-carboxy-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cc1cc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)C(=O)c4csc(N)n4)[C@H]3SC2)nc2nc(C(=O)O)nn12
• InChI: InChI=1S/C20H16N8O7S3/c1-6-2-9(23-20-25-13(18(34)35)26-28(6)20)36-3-7-4-37-16-10(15(31)27(16)11(7)17(32)33)24-14(30)12(29)8-5-38-19(21)22-8/h2,5,10,16H,3-4H2,1H3,(H2,21,22)(H,24,30)(H,32,33)(H,34,35)/t10-,16-/m1/s1
• InChIKey: NBFSZVVZILQJHG-QLJPJBMISA-N
• XLogP: -0.12
• TPSA: 223.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.60
LogP ≤ 5	-0.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-[(2-carboxy-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-[(2-carboxy-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88641042) is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-[(2-carboxy-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-[(2-carboxy-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-[(2-carboxy-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cc1cc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)C(=O)c4csc(N)n4)[C@H]3SC2)nc2nc(C(=O)O)nn12.

What is the InChIKey of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-[(2-carboxy-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is NBFSZVVZILQJHG-QLJPJBMISA-N. The full InChI is InChI=1S/C20H16N8O7S3/c1-6-2-9(23-20-25-13(18(34)35)26-28(6)20)36-3-7-4-37-16-10(15(31)27(16)11(7)17(32)33)24-14(30)12(29)8-5-38-19(21)22-8/h2,5,10,16H,3-4H2,1H3,(H2,21,22)(H,24,30)(H,32,33)(H,34,35)/t10-,16-/m1/s1.

What are the key properties of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-[(2-carboxy-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-[(2-carboxy-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 576.60 g/mol, XLogP of -0.12, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-[(2-carboxy-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88641042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).