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

C24H22N6O7S — CID 173320652

About (6R,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-(4-hydroxyphenyl)-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-(4-hydroxyphenyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 173320652) has the molecular formula C24H22N6O7S and a molecular weight of 538.54 g/mol. Its IUPAC name is (6R,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-(4-hydroxyphenyl)-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-(4-hydroxyphenyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 173320652
• Molecular Formula: C24H22N6O7S
• Molecular Weight: 538.54 g/mol
• Exact Mass: 538.13
• IUPAC Name: (6R,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-(4-hydroxyphenyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Nc1nc(C(=NO)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(C=C4CCN(c5ccc(O)cc5)C4=O)CC[C@H]23)cs1
• InChI: InChI=1S/C24H22N6O7S/c25-24-26-15(10-38-24)17(28-37)20(32)27-18-16-6-1-11(19(23(35)36)30(16)22(18)34)9-12-7-8-29(21(12)33)13-2-4-14(31)5-3-13/h2-5,9-10,16,18,31,37H,1,6-8H2,(H2,25,26)(H,27,32)(H,35,36)/t16-,18+/m1/s1
• InChIKey: UBFAYKGCMGYSQS-AEFFLSMTSA-N
• XLogP: 0.80
• TPSA: 198.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.54
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'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'}

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-(4-hydroxyphenyl)-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-(4-hydroxyphenyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 173320652) is (6R,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-(4-hydroxyphenyl)-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-(4-hydroxyphenyl)-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-(4-hydroxyphenyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Nc1nc(C(=NO)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(C=C4CCN(c5ccc(O)cc5)C4=O)CC[C@H]23)cs1.

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

The InChIKey is UBFAYKGCMGYSQS-AEFFLSMTSA-N. The full InChI is InChI=1S/C24H22N6O7S/c25-24-26-15(10-38-24)17(28-37)20(32)27-18-16-6-1-11(19(23(35)36)30(16)22(18)34)9-12-7-8-29(21(12)33)13-2-4-14(31)5-3-13/h2-5,9-10,16,18,31,37H,1,6-8H2,(H2,25,26)(H,27,32)(H,35,36)/t16-,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-(4-hydroxyphenyl)-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-(4-hydroxyphenyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 538.54 g/mol, XLogP of 0.80, 6 rotatable bonds, 5 hydrogen bond donors, and 10 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-(4-hydroxyphenyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 173320652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).