7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[3-[2-[2-(methylamino)-2-oxoethyl]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

C25H25N8O6S4+ — CID 25051079

About 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[3-[2-[2-(methylamino)-2-oxoethyl]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-[2-(methylamino)-2-oxoethyl]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 25051079) has the molecular formula C25H25N8O6S4+ and a molecular weight of 661.79 g/mol. Its IUPAC name is 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[3-[2-[2-(methylamino)-2-oxoethyl]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-[2-(methylamino)-2-oxoethyl]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: 25051079
• Molecular Formula: C25H25N8O6S4+
• Molecular Weight: 661.79 g/mol
• Exact Mass: 661.08
• IUPAC Name: 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[3-[2-[2-(methylamino)-2-oxoethyl]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: CNC(=O)CSc1nc(-c2ccc[n+](CC3=C(C(=O)O)N4C(=O)C(NC(=O)/C(=N\OC)c5csc(N)n5)C4SC3)c2)cs1
• InChI: InChI=1S/C25H24N8O6S4/c1-27-16(34)11-43-25-29-14(9-42-25)12-4-3-5-32(6-12)7-13-8-40-22-18(21(36)33(22)19(13)23(37)38)30-20(35)17(31-39-2)15-10-41-24(26)28-15/h3-6,9-10,18,22H,7-8,11H2,1-2H3,(H4-,26,27,28,30,34,35,37,38)/p+1/b31-17-
• InChIKey: VNGRRACQFKNRQS-LJUMEUDFSA-O
• XLogP: 0.76
• TPSA: 193.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.79
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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-[2-(methylamino)-2-oxoethyl]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-[2-(methylamino)-2-oxoethyl]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 25051079) is 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[3-[2-[2-(methylamino)-2-oxoethyl]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-[2-(methylamino)-2-oxoethyl]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-[2-(methylamino)-2-oxoethyl]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 CNC(=O)CSc1nc(-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]-3-[[3-[2-[2-(methylamino)-2-oxoethyl]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 VNGRRACQFKNRQS-LJUMEUDFSA-O. The full InChI is InChI=1S/C25H24N8O6S4/c1-27-16(34)11-43-25-29-14(9-42-25)12-4-3-5-32(6-12)7-13-8-40-22-18(21(36)33(22)19(13)23(37)38)30-20(35)17(31-39-2)15-10-41-24(26)28-15/h3-6,9-10,18,22H,7-8,11H2,1-2H3,(H4-,26,27,28,30,34,35,37,38)/p+1/b31-17-.

What are the key properties of 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[3-[2-[2-(methylamino)-2-oxoethyl]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-[2-(methylamino)-2-oxoethyl]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 661.79 g/mol, XLogP of 0.76, 11 rotatable bonds, 4 hydrogen bond donors, and 13 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-[2-(methylamino)-2-oxoethyl]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 25051079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).