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

C16H11ClF3N3OS — CID 42641354

IUPAC6-chloro-N'-(2,2,2-trifluoroethyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide
SMILESO=C(NNCC(F)(F)F)c1ccc2c(c1)N=C(Cl)c1ccccc1S2
InChIInChI=1S/C16H11ClF3N3OS/c17-14-10-3-1-2-4-12(10)25-13-6-5-9(7-11(13)22-14)15(24)23-21-8-16(18,19)20/h1-7,21H,8H2,(H,23,24)
InChIKeyADHPAJLVPYONSP-UHFFFAOYSA-N
MW385.80 g/mol
LogP4.26
Rot. Bonds3

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

6-chloro-N'-(2,2,2-trifluoroethyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide (PubChem CID 42641354) has the molecular formula C16H11ClF3N3OS and a molecular weight of 385.80 g/mol. Its IUPAC name is 6-chloro-N'-(2,2,2-trifluoroethyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide.

Molecular Properties

Compound Name6-chloro-N'-(2,2,2-trifluoroethyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide
PubChem CID42641354
Molecular FormulaC16H11ClF3N3OS
Molecular Weight385.80 g/mol
Exact Mass385.03
IUPAC Name6-chloro-N'-(2,2,2-trifluoroethyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide
SMILESO=C(NNCC(F)(F)F)c1ccc2c(c1)N=C(Cl)c1ccccc1S2
InChIInChI=1S/C16H11ClF3N3OS/c17-14-10-3-1-2-4-12(10)25-13-6-5-9(7-11(13)22-14)15(24)23-21-8-16(18,19)20/h1-7,21H,8H2,(H,23,24)
InChIKeyADHPAJLVPYONSP-UHFFFAOYSA-N
XLogP4.26
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.80
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
6-(4-chlorophenyl)-9-fluoro-N-pyrrolidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 16224683
6-(3-chlorophenyl)-N'-(2,2,2-trifluoroethyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide
CID 42640908
6-(3-fluorophenyl)-N'-(2,2,2-trifluoroethyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide
CID 42640909
6-(4-chlorophenyl)-N'-(2,2,2-trifluoroethyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide
CID 42640910
6-(4-chloro-3-fluorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 42641021
6-(3-chloro-4-fluorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 42641022
6-(3,4-difluorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 42641023
6-chloro-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 42641242
(E)-11-Chloro-N-(2-fluoroethyl)dibenzo[b,f][1,4]thiazepine-8-carboxamide
CID 42641243
(E)-11-Chloro-N-(3,3,3-trifluoropropyl)dibenzo[b,f][1,4]thiazepine-8-carboxamide
CID 42641351

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N'-(2,2,2-trifluoroethyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide?
The IUPAC name of 6-chloro-N'-(2,2,2-trifluoroethyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide (CID 42641354) is 6-chloro-N'-(2,2,2-trifluoroethyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide.
What is the SMILES notation for 6-chloro-N'-(2,2,2-trifluoroethyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide?
The canonical SMILES for 6-chloro-N'-(2,2,2-trifluoroethyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide is O=C(NNCC(F)(F)F)c1ccc2c(c1)N=C(Cl)c1ccccc1S2.
What is the InChIKey of 6-chloro-N'-(2,2,2-trifluoroethyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide?
The InChIKey is ADHPAJLVPYONSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N3OS/c17-14-10-3-1-2-4-12(10)25-13-6-5-9(7-11(13)22-14)15(24)23-21-8-16(18,19)20/h1-7,21H,8H2,(H,23,24).
What are the key properties of 6-chloro-N'-(2,2,2-trifluoroethyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide?
6-chloro-N'-(2,2,2-trifluoroethyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide has a molecular weight of 385.80 g/mol, XLogP of 4.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N'-(2,2,2-trifluoroethyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide is sourced from PubChem (CID 42641354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).