6-chloro-10-fluorobenzo[b][1,4]benzothiazepine-3-carbonyl chloride

C14H6Cl2FNOS — CID 87771231

IUPAC6-chloro-10-fluorobenzo[b][1,4]benzothiazepine-3-carbonyl chloride
SMILESO=C(Cl)c1ccc2c(c1)N=C(Cl)c1cccc(F)c1S2
InChIInChI=1S/C14H6Cl2FNOS/c15-13-8-2-1-3-9(17)12(8)20-11-5-4-7(14(16)19)6-10(11)18-13/h1-6H
InChIKeyRRJPZISTFPZVJO-UHFFFAOYSA-N
MW326.18 g/mol
LogP4.99
Rot. Bonds1

About 6-chloro-10-fluorobenzo[b][1,4]benzothiazepine-3-carbonyl chloride

6-chloro-10-fluorobenzo[b][1,4]benzothiazepine-3-carbonyl chloride (PubChem CID 87771231) has the molecular formula C14H6Cl2FNOS and a molecular weight of 326.18 g/mol. Its IUPAC name is 6-chloro-10-fluorobenzo[b][1,4]benzothiazepine-3-carbonyl chloride.

Molecular Properties

Compound Name6-chloro-10-fluorobenzo[b][1,4]benzothiazepine-3-carbonyl chloride
PubChem CID87771231
Molecular FormulaC14H6Cl2FNOS
Molecular Weight326.18 g/mol
Exact Mass324.95
IUPAC Name6-chloro-10-fluorobenzo[b][1,4]benzothiazepine-3-carbonyl chloride
SMILESO=C(Cl)c1ccc2c(c1)N=C(Cl)c1cccc(F)c1S2
InChIInChI=1S/C14H6Cl2FNOS/c15-13-8-2-1-3-9(17)12(8)20-11-5-4-7(14(16)19)6-10(11)18-13/h1-6H
InChIKeyRRJPZISTFPZVJO-UHFFFAOYSA-N
XLogP4.99
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.18
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze 6-chloro-10-fluorobenzo[b][1,4]benzothiazepine-3-carbonyl chloride 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 6-chloro-10-fluorobenzo[b][1,4]benzothiazepine-3-carbonyl chloride?
The IUPAC name of 6-chloro-10-fluorobenzo[b][1,4]benzothiazepine-3-carbonyl chloride (CID 87771231) is 6-chloro-10-fluorobenzo[b][1,4]benzothiazepine-3-carbonyl chloride.
What is the SMILES notation for 6-chloro-10-fluorobenzo[b][1,4]benzothiazepine-3-carbonyl chloride?
The canonical SMILES for 6-chloro-10-fluorobenzo[b][1,4]benzothiazepine-3-carbonyl chloride is O=C(Cl)c1ccc2c(c1)N=C(Cl)c1cccc(F)c1S2.
What is the InChIKey of 6-chloro-10-fluorobenzo[b][1,4]benzothiazepine-3-carbonyl chloride?
The InChIKey is RRJPZISTFPZVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6Cl2FNOS/c15-13-8-2-1-3-9(17)12(8)20-11-5-4-7(14(16)19)6-10(11)18-13/h1-6H.
What are the key properties of 6-chloro-10-fluorobenzo[b][1,4]benzothiazepine-3-carbonyl chloride?
6-chloro-10-fluorobenzo[b][1,4]benzothiazepine-3-carbonyl chloride has a molecular weight of 326.18 g/mol, XLogP of 4.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-10-fluorobenzo[b][1,4]benzothiazepine-3-carbonyl chloride is sourced from PubChem (CID 87771231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).