2-(2-chlorophenyl)-4-phenyl-2,3-dihydro-1,5-benzothiazepine

C21H16ClNS — CID 2728657

IUPAC2-(2-chlorophenyl)-4-phenyl-2,3-dihydro-1,5-benzothiazepine
SMILESClc1ccccc1C1CC(c2ccccc2)=Nc2ccccc2S1
InChIInChI=1S/C21H16ClNS/c22-17-11-5-4-10-16(17)21-14-19(15-8-2-1-3-9-15)23-18-12-6-7-13-20(18)24-21/h1-13,21H,14H2
InChIKeyOFZHWFSIDOELHN-UHFFFAOYSA-N
MW349.89 g/mol
LogP6.70
Rot. Bonds2

About 2-(2-chlorophenyl)-4-phenyl-2,3-dihydro-1,5-benzothiazepine

2-(2-chlorophenyl)-4-phenyl-2,3-dihydro-1,5-benzothiazepine (PubChem CID 2728657) has the molecular formula C21H16ClNS and a molecular weight of 349.89 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-4-phenyl-2,3-dihydro-1,5-benzothiazepine.

Molecular Properties

Compound Name2-(2-chlorophenyl)-4-phenyl-2,3-dihydro-1,5-benzothiazepine
PubChem CID2728657
Molecular FormulaC21H16ClNS
Molecular Weight349.89 g/mol
Exact Mass349.07
IUPAC Name2-(2-chlorophenyl)-4-phenyl-2,3-dihydro-1,5-benzothiazepine
SMILESClc1ccccc1C1CC(c2ccccc2)=Nc2ccccc2S1
InChIInChI=1S/C21H16ClNS/c22-17-11-5-4-10-16(17)21-14-19(15-8-2-1-3-9-15)23-18-12-6-7-13-20(18)24-21/h1-13,21H,14H2
InChIKeyOFZHWFSIDOELHN-UHFFFAOYSA-N
XLogP6.70
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.89
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(2-chlorophenyl)-4-phenyl-2,3-dihydro-1,5-benzothiazepine with MolForge

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

Launch Full Analysis

Related Compounds

2,4-Diphenyl-2,3-dihydro-1,5-benzothiazepine
CID 611171
2-(4-Methylphenyl)-4-phenyl-2,3-dihydro-1,5-benzothiazepine
CID 2728660
6-(4-Chlorophenyl)-6a,7-dihydro-6H-indeno[2,1-c][1,5]benzothiazepine
CID 616921
{2-[2-(4-Chloro-phenyl)-4-phenyl-2,3-dihydro-benzo[b][1,4]thiazepin-3-yl]-ethyl}-diethyl-amine
CID 44400855
11-(4-chlorophenyl)-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine
CID 71462909
2-(2-Chloro-6-fluorophenyl)-4-(4-chloro-3-methylphenyl)-2,3-dihydro-1,5-benzothiazepine
CID 621243
4-(4-Chlorophenyl)-2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine
CID 4292374
3-(4-chlorophenyl)-2H-1,4-benzothiazine
CID 34320165
8-chloro-11,12-diphenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine
CID 71455745
2-(2,6-Dichlorophenyl)-4-methyl-2,3-dihydro-1,5-benzothiazepine
CID 367016
4-(2,4-Dichlorophenyl)-2-(3,4-dichlorophenyl)-2,3-dihydro-1,5-benzothiazepine
CID 367017
4-(2-Chlorophenyl)-2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine 1,1-dioxide
CID 367599

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-4-phenyl-2,3-dihydro-1,5-benzothiazepine?
The IUPAC name of 2-(2-chlorophenyl)-4-phenyl-2,3-dihydro-1,5-benzothiazepine (CID 2728657) is 2-(2-chlorophenyl)-4-phenyl-2,3-dihydro-1,5-benzothiazepine.
What is the SMILES notation for 2-(2-chlorophenyl)-4-phenyl-2,3-dihydro-1,5-benzothiazepine?
The canonical SMILES for 2-(2-chlorophenyl)-4-phenyl-2,3-dihydro-1,5-benzothiazepine is Clc1ccccc1C1CC(c2ccccc2)=Nc2ccccc2S1.
What is the InChIKey of 2-(2-chlorophenyl)-4-phenyl-2,3-dihydro-1,5-benzothiazepine?
The InChIKey is OFZHWFSIDOELHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClNS/c22-17-11-5-4-10-16(17)21-14-19(15-8-2-1-3-9-15)23-18-12-6-7-13-20(18)24-21/h1-13,21H,14H2.
What are the key properties of 2-(2-chlorophenyl)-4-phenyl-2,3-dihydro-1,5-benzothiazepine?
2-(2-chlorophenyl)-4-phenyl-2,3-dihydro-1,5-benzothiazepine has a molecular weight of 349.89 g/mol, XLogP of 6.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-4-phenyl-2,3-dihydro-1,5-benzothiazepine is sourced from PubChem (CID 2728657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).