benzhydryl (6R,7R)-7-amino-3-[[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C25H22N4O4S3 — CID 10929575

About benzhydryl (6R,7R)-7-amino-3-[[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R,7R)-7-amino-3-[[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 10929575) has the molecular formula C25H22N4O4S3 and a molecular weight of 538.68 g/mol. Its IUPAC name is benzhydryl (6R,7R)-7-amino-3-[[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R,7R)-7-amino-3-[[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 10929575
• Molecular Formula: C25H22N4O4S3
• Molecular Weight: 538.68 g/mol
• Exact Mass: 538.08
• IUPAC Name: benzhydryl (6R,7R)-7-amino-3-[[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: NC(=O)Cc1csc(SC2=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)[C@@H](N)[C@H]3SC2)n1
• InChI: InChI=1S/C25H22N4O4S3/c26-18(30)11-16-12-35-25(28-16)36-17-13-34-23-19(27)22(31)29(23)20(17)24(32)33-21(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,12,19,21,23H,11,13,27H2,(H2,26,30)/t19-,23-/m1/s1
• InChIKey: PHOPSDRPDKEKNJ-AUSIDOKSSA-N
• XLogP: 3.05
• TPSA: 128.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.68
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R,7R)-7-amino-3-[[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R,7R)-7-amino-3-[[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 10929575) is benzhydryl (6R,7R)-7-amino-3-[[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6R,7R)-7-amino-3-[[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R,7R)-7-amino-3-[[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is NC(=O)Cc1csc(SC2=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)[C@@H](N)[C@H]3SC2)n1.

What is the InChIKey of benzhydryl (6R,7R)-7-amino-3-[[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is PHOPSDRPDKEKNJ-AUSIDOKSSA-N. The full InChI is InChI=1S/C25H22N4O4S3/c26-18(30)11-16-12-35-25(28-16)36-17-13-34-23-19(27)22(31)29(23)20(17)24(32)33-21(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,12,19,21,23H,11,13,27H2,(H2,26,30)/t19-,23-/m1/s1.

What are the key properties of benzhydryl (6R,7R)-7-amino-3-[[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R,7R)-7-amino-3-[[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 538.68 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7R)-7-amino-3-[[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 10929575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).