benzhydryl (7S)-7-[(3E)-3-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-oxo-3-trityloxyiminopropyl]-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfanylmethylsulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C52H44ClN5O5S4 — CID 123459321

About benzhydryl (7S)-7-[(3E)-3-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-oxo-3-trityloxyiminopropyl]-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfanylmethylsulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (7S)-7-[(3E)-3-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-oxo-3-trityloxyiminopropyl]-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfanylmethylsulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 123459321) has the molecular formula C52H44ClN5O5S4 and a molecular weight of 982.68 g/mol. Its IUPAC name is benzhydryl (7S)-7-[(3E)-3-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-oxo-3-trityloxyiminopropyl]-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfanylmethylsulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (7S)-7-[(3E)-3-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-oxo-3-trityloxyiminopropyl]-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfanylmethylsulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 123459321
• Molecular Formula: C52H44ClN5O5S4
• Molecular Weight: 982.68 g/mol
• Exact Mass: 981.19
• IUPAC Name: benzhydryl (7S)-7-[(3E)-3-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-oxo-3-trityloxyiminopropyl]-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfanylmethylsulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCc1nnc(SCSC2=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)[C@@H](CC(=O)/C(=N/OC(c4ccccc4)(c4ccccc4)c4ccccc4)c4nc(C)sc4Cl)C3CC2)s1
• InChI: InChI=1S/C52H44ClN5O5S4/c1-3-43-55-56-51(67-43)65-32-64-42-30-29-40-39(49(60)58(40)46(42)50(61)62-47(34-19-9-4-10-20-34)35-21-11-5-12-22-35)31-41(59)44(45-48(53)66-33(2)54-45)57-63-52(36-23-13-6-14-24-36,37-25-15-7-16-26-37)38-27-17-8-18-28-38/h4-28,39-40,47H,3,29-32H2,1-2H3/b57-44-/t39-,40?/m0/s1
• InChIKey: SXBMTUUSHJEUGQ-HEKUNAAGSA-N
• XLogP: 11.84
• TPSA: 123.94 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	982.68
LogP ≤ 5	11.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (7S)-7-[(3E)-3-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-oxo-3-trityloxyiminopropyl]-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfanylmethylsulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (7S)-7-[(3E)-3-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-oxo-3-trityloxyiminopropyl]-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfanylmethylsulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 123459321) is benzhydryl (7S)-7-[(3E)-3-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-oxo-3-trityloxyiminopropyl]-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfanylmethylsulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (7S)-7-[(3E)-3-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-oxo-3-trityloxyiminopropyl]-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfanylmethylsulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (7S)-7-[(3E)-3-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-oxo-3-trityloxyiminopropyl]-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfanylmethylsulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCc1nnc(SCSC2=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)[C@@H](CC(=O)/C(=N/OC(c4ccccc4)(c4ccccc4)c4ccccc4)c4nc(C)sc4Cl)C3CC2)s1.

What is the InChIKey of benzhydryl (7S)-7-[(3E)-3-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-oxo-3-trityloxyiminopropyl]-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfanylmethylsulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is SXBMTUUSHJEUGQ-HEKUNAAGSA-N. The full InChI is InChI=1S/C52H44ClN5O5S4/c1-3-43-55-56-51(67-43)65-32-64-42-30-29-40-39(49(60)58(40)46(42)50(61)62-47(34-19-9-4-10-20-34)35-21-11-5-12-22-35)31-41(59)44(45-48(53)66-33(2)54-45)57-63-52(36-23-13-6-14-24-36,37-25-15-7-16-26-37)38-27-17-8-18-28-38/h4-28,39-40,47H,3,29-32H2,1-2H3/b57-44-/t39-,40?/m0/s1.

What are the key properties of benzhydryl (7S)-7-[(3E)-3-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-oxo-3-trityloxyiminopropyl]-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfanylmethylsulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (7S)-7-[(3E)-3-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-oxo-3-trityloxyiminopropyl]-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfanylmethylsulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 982.68 g/mol, XLogP of 11.84, 18 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (7S)-7-[(3E)-3-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-oxo-3-trityloxyiminopropyl]-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfanylmethylsulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 123459321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).