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

C47H38ClN3O5S2 — CID 123857608

About benzhydryl (7S)-7-[(3E)-3-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-oxo-3-trityloxyiminopropyl]-8-oxo-3-sulfanyl-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]-8-oxo-3-sulfanyl-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 123857608) has the molecular formula C47H38ClN3O5S2 and a molecular weight of 824.42 g/mol. Its IUPAC name is benzhydryl (7S)-7-[(3E)-3-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-oxo-3-trityloxyiminopropyl]-8-oxo-3-sulfanyl-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]-8-oxo-3-sulfanyl-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 123857608
• Molecular Formula: C47H38ClN3O5S2
• Molecular Weight: 824.42 g/mol
• Exact Mass: 823.19
• IUPAC Name: benzhydryl (7S)-7-[(3E)-3-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-oxo-3-trityloxyiminopropyl]-8-oxo-3-sulfanyl-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: Cc1nc(/C(=N\OC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)C[C@@H]2C(=O)N3C(C(=O)OC(c4ccccc4)c4ccccc4)=C(S)CCC23)c(Cl)s1
• InChI: InChI=1S/C47H38ClN3O5S2/c1-30-49-41(44(48)58-30)40(50-56-47(33-21-11-4-12-22-33,34-23-13-5-14-24-34)35-25-15-6-16-26-35)38(52)29-36-37-27-28-39(57)42(51(37)45(36)53)46(54)55-43(31-17-7-2-8-18-31)32-19-9-3-10-20-32/h2-26,36-37,43,57H,27-29H2,1H3/b50-40-/t36-,37?/m0/s1
• InChIKey: BLIBDVSDBKQKEB-UCAQHUDUSA-N
• XLogP: 9.87
• TPSA: 98.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.42
LogP ≤ 5	9.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', '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]-8-oxo-3-sulfanyl-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]-8-oxo-3-sulfanyl-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 123857608) is benzhydryl (7S)-7-[(3E)-3-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-oxo-3-trityloxyiminopropyl]-8-oxo-3-sulfanyl-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]-8-oxo-3-sulfanyl-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]-8-oxo-3-sulfanyl-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Cc1nc(/C(=N\OC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)C[C@@H]2C(=O)N3C(C(=O)OC(c4ccccc4)c4ccccc4)=C(S)CCC23)c(Cl)s1.

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

The InChIKey is BLIBDVSDBKQKEB-UCAQHUDUSA-N. The full InChI is InChI=1S/C47H38ClN3O5S2/c1-30-49-41(44(48)58-30)40(50-56-47(33-21-11-4-12-22-33,34-23-13-5-14-24-34)35-25-15-6-16-26-35)38(52)29-36-37-27-28-39(57)42(51(37)45(36)53)46(54)55-43(31-17-7-2-8-18-31)32-19-9-3-10-20-32/h2-26,36-37,43,57H,27-29H2,1H3/b50-40-/t36-,37?/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]-8-oxo-3-sulfanyl-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]-8-oxo-3-sulfanyl-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 824.42 g/mol, XLogP of 9.87, 13 rotatable bonds, 1 hydrogen bond donors, and 9 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]-8-oxo-3-sulfanyl-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 123857608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).