(6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H19N7O5S3 — CID 172974417

About (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 172974417) has the molecular formula C18H19N7O5S3 and a molecular weight of 509.60 g/mol. Its IUPAC name is (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 172974417
• Molecular Formula: C18H19N7O5S3
• Molecular Weight: 509.60 g/mol
• Exact Mass: 509.06
• IUPAC Name: (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CO/N=C(\C(=O)C[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3ncnn3C)CS[C@H]12)c1csc(N)n1
• InChI: InChI=1S/C18H19N7O5S3/c1-24-18(20-7-21-24)33-5-8-4-31-15-9(14(27)25(15)13(8)16(28)29)3-11(26)12(23-30-2)10-6-32-17(19)22-10/h6-7,9,15H,3-5H2,1-2H3,(H2,19,22)(H,28,29)/b23-12-/t9-,15-/m1/s1
• InChIKey: CJIVMGXYHXTSQV-GHCKKZLISA-N
• XLogP: 0.83
• TPSA: 165.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.60
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 172974417) is (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[(2-methyl-1,2,4-triazol-3-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-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO/N=C(\C(=O)C[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3ncnn3C)CS[C@H]12)c1csc(N)n1.

What is the InChIKey of (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is CJIVMGXYHXTSQV-GHCKKZLISA-N. The full InChI is InChI=1S/C18H19N7O5S3/c1-24-18(20-7-21-24)33-5-8-4-31-15-9(14(27)25(15)13(8)16(28)29)3-11(26)12(23-30-2)10-6-32-17(19)22-10/h6-7,9,15H,3-5H2,1-2H3,(H2,19,22)(H,28,29)/b23-12-/t9-,15-/m1/s1.

What are the key properties of (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 509.60 g/mol, XLogP of 0.83, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 172974417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).