(6S,7R)-3-[(5-amino-3-carboxy-2-methylimidazo[1,2-a]pyridin-4-ium-1-yl)methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C23H23N8O7S2+ — CID 88500580

About (6S,7R)-3-[(5-amino-3-carboxy-2-methylimidazo[1,2-a]pyridin-4-ium-1-yl)methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-3-[(5-amino-3-carboxy-2-methylimidazo[1,2-a]pyridin-4-ium-1-yl)methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88500580) has the molecular formula C23H23N8O7S2+ and a molecular weight of 587.62 g/mol. Its IUPAC name is (6S,7R)-3-[(5-amino-3-carboxy-2-methylimidazo[1,2-a]pyridin-4-ium-1-yl)methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-3-[(5-amino-3-carboxy-2-methylimidazo[1,2-a]pyridin-4-ium-1-yl)methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88500580
• Molecular Formula: C23H23N8O7S2+
• Molecular Weight: 587.62 g/mol
• Exact Mass: 587.11
• IUPAC Name: (6S,7R)-3-[(5-amino-3-carboxy-2-methylimidazo[1,2-a]pyridin-4-ium-1-yl)methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cn3c(C)c(C(=O)O)[n+]4c(N)cccc34)CS[C@@H]12)c1csc(N)n1
• InChI: InChI=1S/C23H22N8O7S2/c1-9-16(21(34)35)30-12(24)4-3-5-13(30)29(9)6-10-7-39-20-15(19(33)31(20)17(10)22(36)37)27-18(32)14(28-38-2)11-8-40-23(25)26-11/h3-5,8,15,20,24H,6-7H2,1-2H3,(H5,25,26,27,32,34,35,36,37)/p+1/b28-14-/t15-,20+/m1/s1
• InChIKey: YOMRJVUFIGRVDE-OILJUFPASA-O
• XLogP: -0.36
• TPSA: 219.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.62
LogP ≤ 5	-0.36
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-3-[(5-amino-3-carboxy-2-methylimidazo[1,2-a]pyridin-4-ium-1-yl)methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7R)-3-[(5-amino-3-carboxy-2-methylimidazo[1,2-a]pyridin-4-ium-1-yl)methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88500580) is (6S,7R)-3-[(5-amino-3-carboxy-2-methylimidazo[1,2-a]pyridin-4-ium-1-yl)methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7R)-3-[(5-amino-3-carboxy-2-methylimidazo[1,2-a]pyridin-4-ium-1-yl)methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7R)-3-[(5-amino-3-carboxy-2-methylimidazo[1,2-a]pyridin-4-ium-1-yl)methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cn3c(C)c(C(=O)O)[n+]4c(N)cccc34)CS[C@@H]12)c1csc(N)n1.

What is the InChIKey of (6S,7R)-3-[(5-amino-3-carboxy-2-methylimidazo[1,2-a]pyridin-4-ium-1-yl)methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is YOMRJVUFIGRVDE-OILJUFPASA-O. The full InChI is InChI=1S/C23H22N8O7S2/c1-9-16(21(34)35)30-12(24)4-3-5-13(30)29(9)6-10-7-39-20-15(19(33)31(20)17(10)22(36)37)27-18(32)14(28-38-2)11-8-40-23(25)26-11/h3-5,8,15,20,24H,6-7H2,1-2H3,(H5,25,26,27,32,34,35,36,37)/p+1/b28-14-/t15-,20+/m1/s1.

What are the key properties of (6S,7R)-3-[(5-amino-3-carboxy-2-methylimidazo[1,2-a]pyridin-4-ium-1-yl)methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7R)-3-[(5-amino-3-carboxy-2-methylimidazo[1,2-a]pyridin-4-ium-1-yl)methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 587.62 g/mol, XLogP of -0.36, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-3-[(5-amino-3-carboxy-2-methylimidazo[1,2-a]pyridin-4-ium-1-yl)methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88500580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).