(6R,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(1-methylpyridin-1-ium-3-yl)-(2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C24H24N7O6S+ — CID 173320585

About (6R,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(1-methylpyridin-1-ium-3-yl)-(2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(1-methylpyridin-1-ium-3-yl)-(2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 173320585) has the molecular formula C24H24N7O6S+ and a molecular weight of 538.57 g/mol. Its IUPAC name is (6R,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(1-methylpyridin-1-ium-3-yl)-(2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(1-methylpyridin-1-ium-3-yl)-(2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 173320585
• Molecular Formula: C24H24N7O6S+
• Molecular Weight: 538.57 g/mol
• Exact Mass: 538.15
• IUPAC Name: (6R,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(1-methylpyridin-1-ium-3-yl)-(2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: C[n+]1cccc(C(=C2CCNC2=O)C2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)C(=NO)c4csc(N)n4)[C@H]3CC2)c1
• InChI: InChI=1S/C24H23N7O6S/c1-30-8-2-3-11(9-30)16(13-6-7-26-20(13)32)12-4-5-15-18(22(34)31(15)19(12)23(35)36)28-21(33)17(29-37)14-10-38-24(25)27-14/h2-3,8-10,15,18H,4-7H2,1H3,(H5-,25,26,27,28,32,33,35,36,37)/p+1/t15-,18+/m1/s1
• InChIKey: LJYQVNSXHKFHNF-QAPCUYQASA-O
• XLogP: -0.47
• TPSA: 191.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.57
LogP ≤ 5	-0.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 (6R,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(1-methylpyridin-1-ium-3-yl)-(2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(1-methylpyridin-1-ium-3-yl)-(2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 173320585) is (6R,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(1-methylpyridin-1-ium-3-yl)-(2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(1-methylpyridin-1-ium-3-yl)-(2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(1-methylpyridin-1-ium-3-yl)-(2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C[n+]1cccc(C(=C2CCNC2=O)C2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)C(=NO)c4csc(N)n4)[C@H]3CC2)c1.

What is the InChIKey of (6R,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(1-methylpyridin-1-ium-3-yl)-(2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is LJYQVNSXHKFHNF-QAPCUYQASA-O. The full InChI is InChI=1S/C24H23N7O6S/c1-30-8-2-3-11(9-30)16(13-6-7-26-20(13)32)12-4-5-15-18(22(34)31(15)19(12)23(35)36)28-21(33)17(29-37)14-10-38-24(25)27-14/h2-3,8-10,15,18H,4-7H2,1H3,(H5-,25,26,27,28,32,33,35,36,37)/p+1/t15-,18+/m1/s1.

What are the key properties of (6R,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(1-methylpyridin-1-ium-3-yl)-(2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(1-methylpyridin-1-ium-3-yl)-(2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 538.57 g/mol, XLogP of -0.47, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(1-methylpyridin-1-ium-3-yl)-(2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 173320585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).