7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(hydroxysulfanylamino)-5-methylphenyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C21H22N6O6S3 — CID 172917650

About 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(hydroxysulfanylamino)-5-methylphenyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(hydroxysulfanylamino)-5-methylphenyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 172917650) has the molecular formula C21H22N6O6S3 and a molecular weight of 550.64 g/mol. Its IUPAC name is 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(hydroxysulfanylamino)-5-methylphenyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(hydroxysulfanylamino)-5-methylphenyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 172917650
• Molecular Formula: C21H22N6O6S3
• Molecular Weight: 550.64 g/mol
• Exact Mass: 550.08
• IUPAC Name: 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(hydroxysulfanylamino)-5-methylphenyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(Cc3cc(C)cc(NSO)c3)CSC12)c1csc(N)n1
• InChI: InChI=1S/C21H22N6O6S3/c1-9-3-10(6-12(4-9)26-36-32)5-11-7-34-19-15(18(29)27(19)16(11)20(30)31)24-17(28)14(25-33-2)13-8-35-21(22)23-13/h3-4,6,8,15,19,26,32H,5,7H2,1-2H3,(H2,22,23)(H,24,28)(H,30,31)/b25-14-
• InChIKey: MEWJDXQVGAJQSP-QFEZKATASA-N
• XLogP: 1.90
• TPSA: 179.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.64
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(hydroxysulfanylamino)-5-methylphenyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(hydroxysulfanylamino)-5-methylphenyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 172917650) is 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(hydroxysulfanylamino)-5-methylphenyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(hydroxysulfanylamino)-5-methylphenyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(hydroxysulfanylamino)-5-methylphenyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(Cc3cc(C)cc(NSO)c3)CSC12)c1csc(N)n1.

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

The InChIKey is MEWJDXQVGAJQSP-QFEZKATASA-N. The full InChI is InChI=1S/C21H22N6O6S3/c1-9-3-10(6-12(4-9)26-36-32)5-11-7-34-19-15(18(29)27(19)16(11)20(30)31)24-17(28)14(25-33-2)13-8-35-21(22)23-13/h3-4,6,8,15,19,26,32H,5,7H2,1-2H3,(H2,22,23)(H,24,28)(H,30,31)/b25-14-.

What are the key properties of 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(hydroxysulfanylamino)-5-methylphenyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(hydroxysulfanylamino)-5-methylphenyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 550.64 g/mol, XLogP of 1.90, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(hydroxysulfanylamino)-5-methylphenyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 172917650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).