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

C25H24N7O5S4+ — CID 25050733

About 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[3-(2-prop-2-enylsulfanyl-1,3-thiazol-4-yl)pyridin-1-ium-1-yl]methyl]-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]-8-oxo-3-[[3-(2-prop-2-enylsulfanyl-1,3-thiazol-4-yl)pyridin-1-ium-1-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 25050733) has the molecular formula C25H24N7O5S4+ and a molecular weight of 630.78 g/mol. Its IUPAC name is 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[3-(2-prop-2-enylsulfanyl-1,3-thiazol-4-yl)pyridin-1-ium-1-yl]methyl]-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]-8-oxo-3-[[3-(2-prop-2-enylsulfanyl-1,3-thiazol-4-yl)pyridin-1-ium-1-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 25050733
• Molecular Formula: C25H24N7O5S4+
• Molecular Weight: 630.78 g/mol
• Exact Mass: 630.07
• IUPAC Name: 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[3-(2-prop-2-enylsulfanyl-1,3-thiazol-4-yl)pyridin-1-ium-1-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: C=CCSc1nc(-c2ccc[n+](CC3=C(C(=O)O)N4C(=O)C(NC(=O)/C(=N\OC)c5csc(N)n5)C4SC3)c2)cs1
• InChI: InChI=1S/C25H23N7O5S4/c1-3-7-38-25-28-15(11-41-25)13-5-4-6-31(8-13)9-14-10-39-22-18(21(34)32(22)19(14)23(35)36)29-20(33)17(30-37-2)16-12-40-24(26)27-16/h3-6,8,11-12,18,22H,1,7,9-10H2,2H3,(H3-,26,27,29,33,35,36)/p+1/b30-17-
• InChIKey: OKGGMBLCQKUCLL-LQNQUEJISA-O
• XLogP: 2.20
• TPSA: 163.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.78
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', '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]-8-oxo-3-[[3-(2-prop-2-enylsulfanyl-1,3-thiazol-4-yl)pyridin-1-ium-1-yl]methyl]-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]-8-oxo-3-[[3-(2-prop-2-enylsulfanyl-1,3-thiazol-4-yl)pyridin-1-ium-1-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 25050733) is 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[3-(2-prop-2-enylsulfanyl-1,3-thiazol-4-yl)pyridin-1-ium-1-yl]methyl]-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]-8-oxo-3-[[3-(2-prop-2-enylsulfanyl-1,3-thiazol-4-yl)pyridin-1-ium-1-yl]methyl]-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]-8-oxo-3-[[3-(2-prop-2-enylsulfanyl-1,3-thiazol-4-yl)pyridin-1-ium-1-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C=CCSc1nc(-c2ccc[n+](CC3=C(C(=O)O)N4C(=O)C(NC(=O)/C(=N\OC)c5csc(N)n5)C4SC3)c2)cs1.

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

The InChIKey is OKGGMBLCQKUCLL-LQNQUEJISA-O. The full InChI is InChI=1S/C25H23N7O5S4/c1-3-7-38-25-28-15(11-41-25)13-5-4-6-31(8-13)9-14-10-39-22-18(21(34)32(22)19(14)23(35)36)29-20(33)17(30-37-2)16-12-40-24(26)27-16/h3-6,8,11-12,18,22H,1,7,9-10H2,2H3,(H3-,26,27,29,33,35,36)/p+1/b30-17-.

What are the key properties of 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[3-(2-prop-2-enylsulfanyl-1,3-thiazol-4-yl)pyridin-1-ium-1-yl]methyl]-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]-8-oxo-3-[[3-(2-prop-2-enylsulfanyl-1,3-thiazol-4-yl)pyridin-1-ium-1-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 630.78 g/mol, XLogP of 2.20, 11 rotatable bonds, 3 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]-8-oxo-3-[[3-(2-prop-2-enylsulfanyl-1,3-thiazol-4-yl)pyridin-1-ium-1-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 25050733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).