(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-benzhydryloxy-2-oxoethoxy)iminoacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C27H24ClN5O7S2 — CID 173434679

About (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-benzhydryloxy-2-oxoethoxy)iminoacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-benzhydryloxy-2-oxoethoxy)iminoacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 173434679) has the molecular formula C27H24ClN5O7S2 and a molecular weight of 630.10 g/mol. Its IUPAC name is (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-benzhydryloxy-2-oxoethoxy)iminoacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-benzhydryloxy-2-oxoethoxy)iminoacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 173434679
• Molecular Formula: C27H24ClN5O7S2
• Molecular Weight: 630.10 g/mol
• Exact Mass: 629.08
• IUPAC Name: (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-benzhydryloxy-2-oxoethoxy)iminoacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: Nc1nc(C(=NOCC(=O)OC(c2ccccc2)c2ccccc2)C(=O)NC2C(=O)N3CC(Cl)(C(=O)O)CS[C@H]23)cs1
• InChI: InChI=1S/C27H24ClN5O7S2/c28-27(25(37)38)13-33-23(36)20(24(33)42-14-27)31-22(35)19(17-12-41-26(29)30-17)32-39-11-18(34)40-21(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,12,20-21,24H,11,13-14H2,(H2,29,30)(H,31,35)(H,37,38)/t20?,24-,27?/m1/s1
• InChIKey: CPFLLQDZANIERC-CLBCXVIASA-N
• XLogP: 2.24
• TPSA: 173.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.10
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-benzhydryloxy-2-oxoethoxy)iminoacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-benzhydryloxy-2-oxoethoxy)iminoacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 173434679) is (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-benzhydryloxy-2-oxoethoxy)iminoacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

What is the SMILES notation for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-benzhydryloxy-2-oxoethoxy)iminoacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The canonical SMILES for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-benzhydryloxy-2-oxoethoxy)iminoacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is Nc1nc(C(=NOCC(=O)OC(c2ccccc2)c2ccccc2)C(=O)NC2C(=O)N3CC(Cl)(C(=O)O)CS[C@H]23)cs1.

What is the InChIKey of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-benzhydryloxy-2-oxoethoxy)iminoacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is CPFLLQDZANIERC-CLBCXVIASA-N. The full InChI is InChI=1S/C27H24ClN5O7S2/c28-27(25(37)38)13-33-23(36)20(24(33)42-14-27)31-22(35)19(17-12-41-26(29)30-17)32-39-11-18(34)40-21(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,12,20-21,24H,11,13-14H2,(H2,29,30)(H,31,35)(H,37,38)/t20?,24-,27?/m1/s1.

What are the key properties of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-benzhydryloxy-2-oxoethoxy)iminoacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-benzhydryloxy-2-oxoethoxy)iminoacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 630.10 g/mol, XLogP of 2.24, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-benzhydryloxy-2-oxoethoxy)iminoacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 173434679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).