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

C28H26ClN5O7S3 — CID 173402055

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

(6R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-benzhydryloxy-2-oxoethoxy)iminoacetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 173402055) has the molecular formula C28H26ClN5O7S3 and a molecular weight of 676.20 g/mol. Its IUPAC name is (6R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-benzhydryloxy-2-oxoethoxy)iminoacetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-benzhydryloxy-2-oxoethoxy)iminoacetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 173402055
• Molecular Formula: C28H26ClN5O7S3
• Molecular Weight: 676.20 g/mol
• Exact Mass: 675.07
• IUPAC Name: (6R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-benzhydryloxy-2-oxoethoxy)iminoacetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: CSC1(C(=O)O)CS[C@@H]2C(NC(=O)C(=NOCC(=O)OC(c3ccccc3)c3ccccc3)c3nc(N)sc3Cl)C(=O)N2C1
• InChI: InChI=1S/C28H26ClN5O7S3/c1-42-28(26(38)39)13-34-24(37)20(25(34)43-14-28)31-23(36)19(18-22(29)44-27(30)32-18)33-40-12-17(35)41-21(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,20-21,25H,12-14H2,1H3,(H2,30,32)(H,31,36)(H,38,39)/t20?,25-,28?/m1/s1
• InChIKey: QVUAOLYDRSHFAX-MCSXIPJESA-N
• XLogP: 3.02
• TPSA: 173.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.20
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	3
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'}

Frequently Asked Questions

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

The IUPAC name of (6R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-benzhydryloxy-2-oxoethoxy)iminoacetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 173402055) is (6R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-benzhydryloxy-2-oxoethoxy)iminoacetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

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

The canonical SMILES for (6R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-benzhydryloxy-2-oxoethoxy)iminoacetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is CSC1(C(=O)O)CS[C@@H]2C(NC(=O)C(=NOCC(=O)OC(c3ccccc3)c3ccccc3)c3nc(N)sc3Cl)C(=O)N2C1.

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

The InChIKey is QVUAOLYDRSHFAX-MCSXIPJESA-N. The full InChI is InChI=1S/C28H26ClN5O7S3/c1-42-28(26(38)39)13-34-24(37)20(25(34)43-14-28)31-23(36)19(18-22(29)44-27(30)32-18)33-40-12-17(35)41-21(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,20-21,25H,12-14H2,1H3,(H2,30,32)(H,31,36)(H,38,39)/t20?,25-,28?/m1/s1.

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

(6R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-benzhydryloxy-2-oxoethoxy)iminoacetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 676.20 g/mol, XLogP of 3.02, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-benzhydryloxy-2-oxoethoxy)iminoacetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 173402055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).