2-(1H-benzimidazol-2-yl)-3-(4-chlorophenyl)-2H-1,4-benzothiazine

C21H14ClN3S — CID 5066473

IUPAC2-(1H-benzimidazol-2-yl)-3-(4-chlorophenyl)-2H-1,4-benzothiazine
SMILESClc1ccc(C2=Nc3ccccc3SC2c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C21H14ClN3S/c22-14-11-9-13(10-12-14)19-20(26-18-8-4-3-7-17(18)23-19)21-24-15-5-1-2-6-16(15)25-21/h1-12,20H,(H,24,25)
InChIKeyIPDWWDJQRIFBDS-UHFFFAOYSA-N
MW375.88 g/mol
LogP6.18
Rot. Bonds2

About 2-(1H-benzimidazol-2-yl)-3-(4-chlorophenyl)-2H-1,4-benzothiazine

2-(1H-benzimidazol-2-yl)-3-(4-chlorophenyl)-2H-1,4-benzothiazine (PubChem CID 5066473) has the molecular formula C21H14ClN3S and a molecular weight of 375.88 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-3-(4-chlorophenyl)-2H-1,4-benzothiazine.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-3-(4-chlorophenyl)-2H-1,4-benzothiazine
PubChem CID5066473
Molecular FormulaC21H14ClN3S
Molecular Weight375.88 g/mol
Exact Mass375.06
IUPAC Name2-(1H-benzimidazol-2-yl)-3-(4-chlorophenyl)-2H-1,4-benzothiazine
SMILESClc1ccc(C2=Nc3ccccc3SC2c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C21H14ClN3S/c22-14-11-9-13(10-12-14)19-20(26-18-8-4-3-7-17(18)23-19)21-24-15-5-1-2-6-16(15)25-21/h1-12,20H,(H,24,25)
InChIKeyIPDWWDJQRIFBDS-UHFFFAOYSA-N
XLogP6.18
TPSA41.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.88
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(1H-benzimidazol-2-yl)-3-(4-chlorophenyl)-2H-1,4-benzothiazine 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 2-(1H-benzimidazol-2-yl)-3-(4-chlorophenyl)-2H-1,4-benzothiazine?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-3-(4-chlorophenyl)-2H-1,4-benzothiazine (CID 5066473) is 2-(1H-benzimidazol-2-yl)-3-(4-chlorophenyl)-2H-1,4-benzothiazine.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-3-(4-chlorophenyl)-2H-1,4-benzothiazine?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-3-(4-chlorophenyl)-2H-1,4-benzothiazine is Clc1ccc(C2=Nc3ccccc3SC2c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-3-(4-chlorophenyl)-2H-1,4-benzothiazine?
The InChIKey is IPDWWDJQRIFBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN3S/c22-14-11-9-13(10-12-14)19-20(26-18-8-4-3-7-17(18)23-19)21-24-15-5-1-2-6-16(15)25-21/h1-12,20H,(H,24,25).
What are the key properties of 2-(1H-benzimidazol-2-yl)-3-(4-chlorophenyl)-2H-1,4-benzothiazine?
2-(1H-benzimidazol-2-yl)-3-(4-chlorophenyl)-2H-1,4-benzothiazine has a molecular weight of 375.88 g/mol, XLogP of 6.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-3-(4-chlorophenyl)-2H-1,4-benzothiazine is sourced from PubChem (CID 5066473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).