(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(5-pyrazol-1-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H18N10O5S3 — CID 54118998

About (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(5-pyrazol-1-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(5-pyrazol-1-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54118998) has the molecular formula C19H18N10O5S3 and a molecular weight of 562.62 g/mol. Its IUPAC name is (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(5-pyrazol-1-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(5-pyrazol-1-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54118998
• Molecular Formula: C19H18N10O5S3
• Molecular Weight: 562.62 g/mol
• Exact Mass: 562.06
• IUPAC Name: (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(5-pyrazol-1-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3n[nH]c(-n4cccn4)n3)CS[C@@H]12)c1csc(N)n1
• InChI: InChI=1S/C19H18N10O5S3/c1-34-27-10(9-7-36-17(20)22-9)13(30)23-11-14(31)29-12(16(32)33)8(5-35-15(11)29)6-37-19-24-18(25-26-19)28-4-2-3-21-28/h2-4,7,11,15H,5-6H2,1H3,(H2,20,22)(H,23,30)(H,32,33)(H,24,25,26)/t11?,15-/m0/s1
• InChIKey: NMIAJCHCYHOISF-MHTVFEQDSA-N
• XLogP: -0.09
• TPSA: 206.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.62
LogP ≤ 5	-0.09
H-Bond Donors ≤ 5	4
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 (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(5-pyrazol-1-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(5-pyrazol-1-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54118998) is (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(5-pyrazol-1-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(5-pyrazol-1-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(5-pyrazol-1-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3n[nH]c(-n4cccn4)n3)CS[C@@H]12)c1csc(N)n1.

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

The InChIKey is NMIAJCHCYHOISF-MHTVFEQDSA-N. The full InChI is InChI=1S/C19H18N10O5S3/c1-34-27-10(9-7-36-17(20)22-9)13(30)23-11-14(31)29-12(16(32)33)8(5-35-15(11)29)6-37-19-24-18(25-26-19)28-4-2-3-21-28/h2-4,7,11,15H,5-6H2,1H3,(H2,20,22)(H,23,30)(H,32,33)(H,24,25,26)/t11?,15-/m0/s1.

What are the key properties of (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(5-pyrazol-1-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(5-pyrazol-1-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 562.62 g/mol, XLogP of -0.09, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(5-pyrazol-1-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54118998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).