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

C22H15F4N3OS — CID 42640909

IUPAC6-(3-fluorophenyl)-N'-(2,2,2-trifluoroethyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide
SMILESO=C(NNCC(F)(F)F)c1ccc2c(c1)N=C(c1cccc(F)c1)c1ccccc1S2
InChIInChI=1S/C22H15F4N3OS/c23-15-5-3-4-13(10-15)20-16-6-1-2-7-18(16)31-19-9-8-14(11-17(19)28-20)21(30)29-27-12-22(24,25)26/h1-11,27H,12H2,(H,29,30)
InChIKeyKOSCLJWTTDZERS-UHFFFAOYSA-N
MW445.44 g/mol
LogP5.26
Rot. Bonds4

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

6-(3-fluorophenyl)-N'-(2,2,2-trifluoroethyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide (PubChem CID 42640909) has the molecular formula C22H15F4N3OS and a molecular weight of 445.44 g/mol. Its IUPAC name is 6-(3-fluorophenyl)-N'-(2,2,2-trifluoroethyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide.

Molecular Properties

Compound Name6-(3-fluorophenyl)-N'-(2,2,2-trifluoroethyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide
PubChem CID42640909
Molecular FormulaC22H15F4N3OS
Molecular Weight445.44 g/mol
Exact Mass445.09
IUPAC Name6-(3-fluorophenyl)-N'-(2,2,2-trifluoroethyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide
SMILESO=C(NNCC(F)(F)F)c1ccc2c(c1)N=C(c1cccc(F)c1)c1ccccc1S2
InChIInChI=1S/C22H15F4N3OS/c23-15-5-3-4-13(10-15)20-16-6-1-2-7-18(16)31-19-9-8-14(11-17(19)28-20)21(30)29-27-12-22(24,25)26/h1-11,27H,12H2,(H,29,30)
InChIKeyKOSCLJWTTDZERS-UHFFFAOYSA-N
XLogP5.26
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.44
LogP ≤ 55.26
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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Frequently Asked Questions

What is the IUPAC name of 6-(3-fluorophenyl)-N'-(2,2,2-trifluoroethyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide?
The IUPAC name of 6-(3-fluorophenyl)-N'-(2,2,2-trifluoroethyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide (CID 42640909) is 6-(3-fluorophenyl)-N'-(2,2,2-trifluoroethyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide.
What is the SMILES notation for 6-(3-fluorophenyl)-N'-(2,2,2-trifluoroethyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide?
The canonical SMILES for 6-(3-fluorophenyl)-N'-(2,2,2-trifluoroethyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide is O=C(NNCC(F)(F)F)c1ccc2c(c1)N=C(c1cccc(F)c1)c1ccccc1S2.
What is the InChIKey of 6-(3-fluorophenyl)-N'-(2,2,2-trifluoroethyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide?
The InChIKey is KOSCLJWTTDZERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F4N3OS/c23-15-5-3-4-13(10-15)20-16-6-1-2-7-18(16)31-19-9-8-14(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-(3-fluorophenyl)-N'-(2,2,2-trifluoroethyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide?
6-(3-fluorophenyl)-N'-(2,2,2-trifluoroethyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide has a molecular weight of 445.44 g/mol, XLogP of 5.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluorophenyl)-N'-(2,2,2-trifluoroethyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide is sourced from PubChem (CID 42640909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).