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

C21H22N6O7S3 — CID 78076789

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

7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(methanesulfonamido)phenyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 78076789) has the molecular formula C21H22N6O7S3 and a molecular weight of 566.64 g/mol. Its IUPAC name is 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(methanesulfonamido)phenyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(methanesulfonamido)phenyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 78076789
• Molecular Formula: C21H22N6O7S3
• Molecular Weight: 566.64 g/mol
• Exact Mass: 566.07
• IUPAC Name: 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(methanesulfonamido)phenyl]methyl]-8-oxo-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(Cc3cccc(NS(C)(=O)=O)c3)CSC12)c1csc(N)n1
• InChI: InChI=1S/C21H22N6O7S3/c1-34-25-14(13-9-36-21(22)23-13)17(28)24-15-18(29)27-16(20(30)31)11(8-35-19(15)27)6-10-4-3-5-12(7-10)26-37(2,32)33/h3-5,7,9,15,19,26H,6,8H2,1-2H3,(H2,22,23)(H,24,28)(H,30,31)
• InChIKey: WXFBQJWHMZCRCE-UHFFFAOYSA-N
• XLogP: 0.43
• TPSA: 193.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.64
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(methanesulfonamido)phenyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 78076789) is 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(methanesulfonamido)phenyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(methanesulfonamido)phenyl]methyl]-8-oxo-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(Cc3cccc(NS(C)(=O)=O)c3)CSC12)c1csc(N)n1.

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

The InChIKey is WXFBQJWHMZCRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O7S3/c1-34-25-14(13-9-36-21(22)23-13)17(28)24-15-18(29)27-16(20(30)31)11(8-35-19(15)27)6-10-4-3-5-12(7-10)26-37(2,32)33/h3-5,7,9,15,19,26H,6,8H2,1-2H3,(H2,22,23)(H,24,28)(H,30,31).

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

7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(methanesulfonamido)phenyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 566.64 g/mol, XLogP of 0.43, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(methanesulfonamido)phenyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 78076789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).