benzhydryl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-methoxy-2-oxoethoxy)iminoacetyl]amino]-3-[(E)-2-chloroethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C30H26ClN5O7S2 — CID 88687485

About benzhydryl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-methoxy-2-oxoethoxy)iminoacetyl]amino]-3-[(E)-2-chloroethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-methoxy-2-oxoethoxy)iminoacetyl]amino]-3-[(E)-2-chloroethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88687485) has the molecular formula C30H26ClN5O7S2 and a molecular weight of 668.15 g/mol. Its IUPAC name is benzhydryl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-methoxy-2-oxoethoxy)iminoacetyl]amino]-3-[(E)-2-chloroethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-methoxy-2-oxoethoxy)iminoacetyl]amino]-3-[(E)-2-chloroethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88687485
• Molecular Formula: C30H26ClN5O7S2
• Molecular Weight: 668.15 g/mol
• Exact Mass: 667.10
• IUPAC Name: benzhydryl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-methoxy-2-oxoethoxy)iminoacetyl]amino]-3-[(E)-2-chloroethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: COC(=O)CON=C(C(=O)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(/C=C/Cl)CS[C@@H]12)c1csc(N)n1
• InChI: InChI=1S/C30H26ClN5O7S2/c1-41-21(37)14-42-35-22(20-16-45-30(32)33-20)26(38)34-23-27(39)36-24(19(12-13-31)15-44-28(23)36)29(40)43-25(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-13,16,23,25,28H,14-15H2,1H3,(H2,32,33)(H,34,38)/b13-12+,35-22?/t23?,28-/m0/s1
• InChIKey: VNTANHCYJQFWOD-MTSUZMFCSA-N
• XLogP: 3.36
• TPSA: 162.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.15
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
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 benzhydryl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-methoxy-2-oxoethoxy)iminoacetyl]amino]-3-[(E)-2-chloroethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-methoxy-2-oxoethoxy)iminoacetyl]amino]-3-[(E)-2-chloroethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88687485) is benzhydryl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-methoxy-2-oxoethoxy)iminoacetyl]amino]-3-[(E)-2-chloroethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-methoxy-2-oxoethoxy)iminoacetyl]amino]-3-[(E)-2-chloroethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-methoxy-2-oxoethoxy)iminoacetyl]amino]-3-[(E)-2-chloroethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COC(=O)CON=C(C(=O)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(/C=C/Cl)CS[C@@H]12)c1csc(N)n1.

What is the InChIKey of benzhydryl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-methoxy-2-oxoethoxy)iminoacetyl]amino]-3-[(E)-2-chloroethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is VNTANHCYJQFWOD-MTSUZMFCSA-N. The full InChI is InChI=1S/C30H26ClN5O7S2/c1-41-21(37)14-42-35-22(20-16-45-30(32)33-20)26(38)34-23-27(39)36-24(19(12-13-31)15-44-28(23)36)29(40)43-25(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-13,16,23,25,28H,14-15H2,1H3,(H2,32,33)(H,34,38)/b13-12+,35-22?/t23?,28-/m0/s1.

What are the key properties of benzhydryl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-methoxy-2-oxoethoxy)iminoacetyl]amino]-3-[(E)-2-chloroethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-methoxy-2-oxoethoxy)iminoacetyl]amino]-3-[(E)-2-chloroethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 668.15 g/mol, XLogP of 3.36, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-methoxy-2-oxoethoxy)iminoacetyl]amino]-3-[(E)-2-chloroethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88687485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).