6-(4-chlorophenyl)-N'-(2,2,2-trifluoroethyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide

C22H15ClF3N3OS — CID 42640910

IUPAC6-(4-chlorophenyl)-N'-(2,2,2-trifluoroethyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide
SMILESO=C(NNCC(F)(F)F)c1ccc2c(c1)N=C(c1ccc(Cl)cc1)c1ccccc1S2
InChIInChI=1S/C22H15ClF3N3OS/c23-15-8-5-13(6-9-15)20-16-3-1-2-4-18(16)31-19-10-7-14(11-17(19)28-20)21(30)29-27-12-22(24,25)26/h1-11,27H,12H2,(H,29,30)
InChIKeyIPOINUWRMDQYSD-UHFFFAOYSA-N
MW461.90 g/mol
LogP5.77
Rot. Bonds4

About 6-(4-chlorophenyl)-N'-(2,2,2-trifluoroethyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide

6-(4-chlorophenyl)-N'-(2,2,2-trifluoroethyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide (PubChem CID 42640910) has the molecular formula C22H15ClF3N3OS and a molecular weight of 461.90 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-N'-(2,2,2-trifluoroethyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide.

Molecular Properties

Compound Name6-(4-chlorophenyl)-N'-(2,2,2-trifluoroethyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide
PubChem CID42640910
Molecular FormulaC22H15ClF3N3OS
Molecular Weight461.90 g/mol
Exact Mass461.06
IUPAC Name6-(4-chlorophenyl)-N'-(2,2,2-trifluoroethyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide
SMILESO=C(NNCC(F)(F)F)c1ccc2c(c1)N=C(c1ccc(Cl)cc1)c1ccccc1S2
InChIInChI=1S/C22H15ClF3N3OS/c23-15-8-5-13(6-9-15)20-16-3-1-2-4-18(16)31-19-10-7-14(11-17(19)28-20)21(30)29-27-12-22(24,25)26/h1-11,27H,12H2,(H,29,30)
InChIKeyIPOINUWRMDQYSD-UHFFFAOYSA-N
XLogP5.77
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.90
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-(4-chlorophenyl)-N'-(2,2,2-trifluoroethyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide 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

Dibenzothiazepine, 12e
CID 16049170
Dibenzo[b,f][1,4]thiazepine-8-carboxamide, N-butyl-11-(3-chloro-4-fluorophenyl)-
CID 42596959
Dibenzothiazepine, 12g
CID 42617996
Dibenzothiazepine, 13
CID 42617998
N-(3-Chlorobenzyl)-11-(4-fluorophenyl)-dibenzo[b,f][1,4]thiazepine-8-carboxamide
CID 44591625
N-[2-(4-Chlorophenyl)ethyl]-2,11-dimethyldibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 15990568
6-(4-fluorophenyl)-N-pyrrolidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 16223889
6-(4-chlorophenyl)-9-fluoro-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 16224498
(Z)-N-Butyl-11-(4-chlorophenyl)-3-fluorodibenzo[b,f][1,4]thiazepine-8-carboxamide
CID 16224681
6-(4-chlorophenyl)-9-fluoro-N-pyrrolidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 16224683
6-(2,4-dichlorophenyl)-9-fluoro-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 16225081
N-butyl-6-(2,4-dichlorophenyl)-9-fluorobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 16225083

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-N'-(2,2,2-trifluoroethyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide?
The IUPAC name of 6-(4-chlorophenyl)-N'-(2,2,2-trifluoroethyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide (CID 42640910) is 6-(4-chlorophenyl)-N'-(2,2,2-trifluoroethyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide.
What is the SMILES notation for 6-(4-chlorophenyl)-N'-(2,2,2-trifluoroethyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide?
The canonical SMILES for 6-(4-chlorophenyl)-N'-(2,2,2-trifluoroethyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide is O=C(NNCC(F)(F)F)c1ccc2c(c1)N=C(c1ccc(Cl)cc1)c1ccccc1S2.
What is the InChIKey of 6-(4-chlorophenyl)-N'-(2,2,2-trifluoroethyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide?
The InChIKey is IPOINUWRMDQYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF3N3OS/c23-15-8-5-13(6-9-15)20-16-3-1-2-4-18(16)31-19-10-7-14(11-17(19)28-20)21(30)29-27-12-22(24,25)26/h1-11,27H,12H2,(H,29,30).
What are the key properties of 6-(4-chlorophenyl)-N'-(2,2,2-trifluoroethyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide?
6-(4-chlorophenyl)-N'-(2,2,2-trifluoroethyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide has a molecular weight of 461.90 g/mol, XLogP of 5.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-N'-(2,2,2-trifluoroethyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide is sourced from PubChem (CID 42640910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).