5-(3-chlorophenyl)-7-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1,5-dihydro-4,1-benzothiazepine-2-thione

C26H21Cl2N3OS2 — CID 58765992

About 5-(3-chlorophenyl)-7-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1,5-dihydro-4,1-benzothiazepine-2-thione

5-(3-chlorophenyl)-7-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1,5-dihydro-4,1-benzothiazepine-2-thione (PubChem CID 58765992) has the molecular formula C26H21Cl2N3OS2 and a molecular weight of 526.51 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-7-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1,5-dihydro-4,1-benzothiazepine-2-thione.

Molecular Properties

• Compound Name: 5-(3-chlorophenyl)-7-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1,5-dihydro-4,1-benzothiazepine-2-thione
• PubChem CID: 58765992
• Molecular Formula: C26H21Cl2N3OS2
• Molecular Weight: 526.51 g/mol
• Exact Mass: 525.05
• IUPAC Name: 5-(3-chlorophenyl)-7-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1,5-dihydro-4,1-benzothiazepine-2-thione
• SMILES: Cn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2c(c1)C(c1cccc(Cl)c1)SCC(=S)N2
• InChI: InChI=1S/C26H21Cl2N3OS2/c1-31-15-29-13-23(31)26(32,17-5-8-19(27)9-6-17)18-7-10-22-21(12-18)25(34-14-24(33)30-22)16-3-2-4-20(28)11-16/h2-13,15,25,32H,14H2,1H3,(H,30,33)
• InChIKey: DUDIZSKGQBXKNE-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 50.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.51
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-7-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1,5-dihydro-4,1-benzothiazepine-2-thione?

The IUPAC name of 5-(3-chlorophenyl)-7-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1,5-dihydro-4,1-benzothiazepine-2-thione (CID 58765992) is 5-(3-chlorophenyl)-7-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1,5-dihydro-4,1-benzothiazepine-2-thione.

What is the SMILES notation for 5-(3-chlorophenyl)-7-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1,5-dihydro-4,1-benzothiazepine-2-thione?

The canonical SMILES for 5-(3-chlorophenyl)-7-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1,5-dihydro-4,1-benzothiazepine-2-thione is Cn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2c(c1)C(c1cccc(Cl)c1)SCC(=S)N2.

What is the InChIKey of 5-(3-chlorophenyl)-7-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1,5-dihydro-4,1-benzothiazepine-2-thione?

The InChIKey is DUDIZSKGQBXKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2N3OS2/c1-31-15-29-13-23(31)26(32,17-5-8-19(27)9-6-17)18-7-10-22-21(12-18)25(34-14-24(33)30-22)16-3-2-4-20(28)11-16/h2-13,15,25,32H,14H2,1H3,(H,30,33).

What are the key properties of 5-(3-chlorophenyl)-7-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1,5-dihydro-4,1-benzothiazepine-2-thione?

5-(3-chlorophenyl)-7-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1,5-dihydro-4,1-benzothiazepine-2-thione has a molecular weight of 526.51 g/mol, XLogP of 6.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-chlorophenyl)-7-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1,5-dihydro-4,1-benzothiazepine-2-thione is sourced from PubChem (CID 58765992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).