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

C26H26N7O7S4+ — CID 25050905

About 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[3-[2-(4-hydroxy-2-oxobutyl)sulfanyl-1,3-thiazol-4-yl]pyridin-1-ium-1-yl]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-[2-(4-hydroxy-2-oxobutyl)sulfanyl-1,3-thiazol-4-yl]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 25050905) has the molecular formula C26H26N7O7S4+ and a molecular weight of 676.80 g/mol. Its IUPAC name is 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[3-[2-(4-hydroxy-2-oxobutyl)sulfanyl-1,3-thiazol-4-yl]pyridin-1-ium-1-yl]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-[2-(4-hydroxy-2-oxobutyl)sulfanyl-1,3-thiazol-4-yl]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 25050905
• Molecular Formula: C26H26N7O7S4+
• Molecular Weight: 676.80 g/mol
• Exact Mass: 676.08
• IUPAC Name: 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[3-[2-(4-hydroxy-2-oxobutyl)sulfanyl-1,3-thiazol-4-yl]pyridin-1-ium-1-yl]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(C[n+]3cccc(-c4csc(SCC(=O)CCO)n4)c3)CSC12)c1csc(N)n1
• InChI: InChI=1S/C26H25N7O7S4/c1-40-31-18(17-12-42-25(27)28-17)21(36)30-19-22(37)33-20(24(38)39)14(9-41-23(19)33)8-32-5-2-3-13(7-32)16-11-44-26(29-16)43-10-15(35)4-6-34/h2-3,5,7,11-12,19,23,34H,4,6,8-10H2,1H3,(H3-,27,28,30,36,38,39)/p+1/b31-18-
• InChIKey: JNEZJPMSHGIEJB-MNBJERMJSA-O
• XLogP: 0.97
• TPSA: 201.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.80
LogP ≤ 5	0.97
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'}, {'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]-3-[[3-[2-(4-hydroxy-2-oxobutyl)sulfanyl-1,3-thiazol-4-yl]pyridin-1-ium-1-yl]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-[2-(4-hydroxy-2-oxobutyl)sulfanyl-1,3-thiazol-4-yl]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 25050905) is 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[3-[2-(4-hydroxy-2-oxobutyl)sulfanyl-1,3-thiazol-4-yl]pyridin-1-ium-1-yl]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-[2-(4-hydroxy-2-oxobutyl)sulfanyl-1,3-thiazol-4-yl]pyridin-1-ium-1-yl]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-[2-(4-hydroxy-2-oxobutyl)sulfanyl-1,3-thiazol-4-yl]pyridin-1-ium-1-yl]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(C[n+]3cccc(-c4csc(SCC(=O)CCO)n4)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-[2-(4-hydroxy-2-oxobutyl)sulfanyl-1,3-thiazol-4-yl]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is JNEZJPMSHGIEJB-MNBJERMJSA-O. The full InChI is InChI=1S/C26H25N7O7S4/c1-40-31-18(17-12-42-25(27)28-17)21(36)30-19-22(37)33-20(24(38)39)14(9-41-23(19)33)8-32-5-2-3-13(7-32)16-11-44-26(29-16)43-10-15(35)4-6-34/h2-3,5,7,11-12,19,23,34H,4,6,8-10H2,1H3,(H3-,27,28,30,36,38,39)/p+1/b31-18-.

What are the key properties of 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[3-[2-(4-hydroxy-2-oxobutyl)sulfanyl-1,3-thiazol-4-yl]pyridin-1-ium-1-yl]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-[2-(4-hydroxy-2-oxobutyl)sulfanyl-1,3-thiazol-4-yl]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 676.80 g/mol, XLogP of 0.97, 13 rotatable bonds, 4 hydrogen bond donors, and 14 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-[2-(4-hydroxy-2-oxobutyl)sulfanyl-1,3-thiazol-4-yl]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 25050905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).