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

C26H20Cl2N4OS — CID 58765995

IUPAC5-(3-chlorophenyl)-7-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1,3-dihydro-1,4-benzodiazepine-2-thione
SMILESCn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2c(c1)C(c1cccc(Cl)c1)=NCC(=S)N2
InChIInChI=1S/C26H20Cl2N4OS/c1-32-15-29-13-23(32)26(33,17-5-8-19(27)9-6-17)18-7-10-22-21(12-18)25(30-14-24(34)31-22)16-3-2-4-20(28)11-16/h2-13,15,33H,14H2,1H3,(H,31,34)
InChIKeyJFAODBDXDLKCCB-UHFFFAOYSA-N
MW507.45 g/mol
LogP5.60
Rot. Bonds4

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

5-(3-chlorophenyl)-7-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1,3-dihydro-1,4-benzodiazepine-2-thione (PubChem CID 58765995) has the molecular formula C26H20Cl2N4OS and a molecular weight of 507.45 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-7-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1,3-dihydro-1,4-benzodiazepine-2-thione.

Molecular Properties

Compound Name5-(3-chlorophenyl)-7-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1,3-dihydro-1,4-benzodiazepine-2-thione
PubChem CID58765995
Molecular FormulaC26H20Cl2N4OS
Molecular Weight507.45 g/mol
Exact Mass506.07
IUPAC Name5-(3-chlorophenyl)-7-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1,3-dihydro-1,4-benzodiazepine-2-thione
SMILESCn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2c(c1)C(c1cccc(Cl)c1)=NCC(=S)N2
InChIInChI=1S/C26H20Cl2N4OS/c1-32-15-29-13-23(32)26(33,17-5-8-19(27)9-6-17)18-7-10-22-21(12-18)25(30-14-24(34)31-22)16-3-2-4-20(28)11-16/h2-13,15,33H,14H2,1H3,(H,31,34)
InChIKeyJFAODBDXDLKCCB-UHFFFAOYSA-N
XLogP5.60
TPSA62.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.45
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(3-chlorophenyl)-7-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1,3-dihydro-1,4-benzodiazepine-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-7-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1,3-dihydro-1,4-benzodiazepine-2-thione?
The IUPAC name of 5-(3-chlorophenyl)-7-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1,3-dihydro-1,4-benzodiazepine-2-thione (CID 58765995) is 5-(3-chlorophenyl)-7-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1,3-dihydro-1,4-benzodiazepine-2-thione.
What is the SMILES notation for 5-(3-chlorophenyl)-7-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1,3-dihydro-1,4-benzodiazepine-2-thione?
The canonical SMILES for 5-(3-chlorophenyl)-7-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1,3-dihydro-1,4-benzodiazepine-2-thione is Cn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2c(c1)C(c1cccc(Cl)c1)=NCC(=S)N2.
What is the InChIKey of 5-(3-chlorophenyl)-7-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1,3-dihydro-1,4-benzodiazepine-2-thione?
The InChIKey is JFAODBDXDLKCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl2N4OS/c1-32-15-29-13-23(32)26(33,17-5-8-19(27)9-6-17)18-7-10-22-21(12-18)25(30-14-24(34)31-22)16-3-2-4-20(28)11-16/h2-13,15,33H,14H2,1H3,(H,31,34).
What are the key properties of 5-(3-chlorophenyl)-7-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1,3-dihydro-1,4-benzodiazepine-2-thione?
5-(3-chlorophenyl)-7-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1,3-dihydro-1,4-benzodiazepine-2-thione has a molecular weight of 507.45 g/mol, XLogP of 5.60, 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]-1,3-dihydro-1,4-benzodiazepine-2-thione is sourced from PubChem (CID 58765995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).