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

C18H18N8O6S3 — CID 57107474

About (6R,7R)-7-[[2-(2-amino-1,3-thiazol-5-yl)-2-methoxyiminoacetyl]amino]-3-[(2-methyl-5-oxo-1,2,4-triazin-3-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-5-yl)-2-methoxyiminoacetyl]amino]-3-[(2-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57107474) has the molecular formula C18H18N8O6S3 and a molecular weight of 538.59 g/mol. Its IUPAC name is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-5-yl)-2-methoxyiminoacetyl]amino]-3-[(2-methyl-5-oxo-1,2,4-triazin-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-[[2-(2-amino-1,3-thiazol-5-yl)-2-methoxyiminoacetyl]amino]-3-[(2-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 57107474
• Molecular Formula: C18H18N8O6S3
• Molecular Weight: 538.59 g/mol
• Exact Mass: 538.05
• IUPAC Name: (6R,7R)-7-[[2-(2-amino-1,3-thiazol-5-yl)-2-methoxyiminoacetyl]amino]-3-[(2-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)cnn3C)CS[C@H]12)c1cnc(N)s1
• InChI: InChI=1S/C18H18N8O6S3/c1-25-18(22-9(27)4-21-25)34-6-7-5-33-15-11(14(29)26(15)12(7)16(30)31)23-13(28)10(24-32-2)8-3-20-17(19)35-8/h3-4,11,15H,5-6H2,1-2H3,(H2,19,20)(H,23,28)(H,30,31)/t11-,15-/m1/s1
• InChIKey: JBNSCSKTMINAHP-IAQYHMDHSA-N
• XLogP: -0.90
• TPSA: 194.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.59
LogP ≤ 5	-0.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'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-[[2-(2-amino-1,3-thiazol-5-yl)-2-methoxyiminoacetyl]amino]-3-[(2-methyl-5-oxo-1,2,4-triazin-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-[[2-(2-amino-1,3-thiazol-5-yl)-2-methoxyiminoacetyl]amino]-3-[(2-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57107474) is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-5-yl)-2-methoxyiminoacetyl]amino]-3-[(2-methyl-5-oxo-1,2,4-triazin-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-[[2-(2-amino-1,3-thiazol-5-yl)-2-methoxyiminoacetyl]amino]-3-[(2-methyl-5-oxo-1,2,4-triazin-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-[[2-(2-amino-1,3-thiazol-5-yl)-2-methoxyiminoacetyl]amino]-3-[(2-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)cnn3C)CS[C@H]12)c1cnc(N)s1.

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

The InChIKey is JBNSCSKTMINAHP-IAQYHMDHSA-N. The full InChI is InChI=1S/C18H18N8O6S3/c1-25-18(22-9(27)4-21-25)34-6-7-5-33-15-11(14(29)26(15)12(7)16(30)31)23-13(28)10(24-32-2)8-3-20-17(19)35-8/h3-4,11,15H,5-6H2,1-2H3,(H2,19,20)(H,23,28)(H,30,31)/t11-,15-/m1/s1.

What are the key properties of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-5-yl)-2-methoxyiminoacetyl]amino]-3-[(2-methyl-5-oxo-1,2,4-triazin-3-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-5-yl)-2-methoxyiminoacetyl]amino]-3-[(2-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 538.59 g/mol, XLogP of -0.90, 8 rotatable bonds, 3 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-5-yl)-2-methoxyiminoacetyl]amino]-3-[(2-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57107474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).