6-chloro-9-fluorobenzo[b][1,4]benzothiazepine-3-carbonyl chloride

C14H6Cl2FNOS — CID 59706288

IUPAC6-chloro-9-fluorobenzo[b][1,4]benzothiazepine-3-carbonyl chloride
SMILESO=C(Cl)c1ccc2c(c1)N=C(Cl)c1ccc(F)cc1S2
InChIInChI=1S/C14H6Cl2FNOS/c15-13-9-3-2-8(17)6-12(9)20-11-4-1-7(14(16)19)5-10(11)18-13/h1-6H
InChIKeyMVJZHCYHSJGQDL-UHFFFAOYSA-N
MW326.18 g/mol
LogP4.99
Rot. Bonds1

About 6-chloro-9-fluorobenzo[b][1,4]benzothiazepine-3-carbonyl chloride

6-chloro-9-fluorobenzo[b][1,4]benzothiazepine-3-carbonyl chloride (PubChem CID 59706288) has the molecular formula C14H6Cl2FNOS and a molecular weight of 326.18 g/mol. Its IUPAC name is 6-chloro-9-fluorobenzo[b][1,4]benzothiazepine-3-carbonyl chloride.

Molecular Properties

Compound Name6-chloro-9-fluorobenzo[b][1,4]benzothiazepine-3-carbonyl chloride
PubChem CID59706288
Molecular FormulaC14H6Cl2FNOS
Molecular Weight326.18 g/mol
Exact Mass324.95
IUPAC Name6-chloro-9-fluorobenzo[b][1,4]benzothiazepine-3-carbonyl chloride
SMILESO=C(Cl)c1ccc2c(c1)N=C(Cl)c1ccc(F)cc1S2
InChIInChI=1S/C14H6Cl2FNOS/c15-13-9-3-2-8(17)6-12(9)20-11-4-1-7(14(16)19)5-10(11)18-13/h1-6H
InChIKeyMVJZHCYHSJGQDL-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'}

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Related Compounds

(E)-11-Chloro-N-(2-fluoroethyl)dibenzo[b,f][1,4]thiazepine-8-carboxamide
CID 42641243
6-Chloro-8-fluorobenzo[b][1,4]benzothiazepine-3-carbonyl chloride
CID 58872030
6-Chloro-8-fluorobenzo[b][1,4]benzothiazepine-3-carboxylic acid
CID 69296162
6-(4-Chloro-3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 70997574
6-Chloro-10-fluorobenzo[b][1,4]benzothiazepine-3-carbonyl chloride
CID 87771231
4-(4-Fluorophenyl)sulfanyl-3-nitrobenzoyl chloride
CID 129065062
6-(4-Fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 145482894
5-Fluoro-2-(4-methyl-2-nitrophenyl)sulfanylbenzoyl chloride
CID 24773554
2-[2-Amino-4-(trifluoromethyl)phenyl]sulfanylbenzoyl chloride
CID 50852332
1-(6-Chloro-8-fluorobenzo[b][1,4]benzothiazepin-3-yl)propan-1-one
CID 143446654
6-(3-Fluorophenyl)benzo[b][1,4]benzothiazepine-3-carbaldehyde
CID 143817556
CID 145482532
CID 145482532

Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-fluorobenzo[b][1,4]benzothiazepine-3-carbonyl chloride?
The IUPAC name of 6-chloro-9-fluorobenzo[b][1,4]benzothiazepine-3-carbonyl chloride (CID 59706288) is 6-chloro-9-fluorobenzo[b][1,4]benzothiazepine-3-carbonyl chloride.
What is the SMILES notation for 6-chloro-9-fluorobenzo[b][1,4]benzothiazepine-3-carbonyl chloride?
The canonical SMILES for 6-chloro-9-fluorobenzo[b][1,4]benzothiazepine-3-carbonyl chloride is O=C(Cl)c1ccc2c(c1)N=C(Cl)c1ccc(F)cc1S2.
What is the InChIKey of 6-chloro-9-fluorobenzo[b][1,4]benzothiazepine-3-carbonyl chloride?
The InChIKey is MVJZHCYHSJGQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6Cl2FNOS/c15-13-9-3-2-8(17)6-12(9)20-11-4-1-7(14(16)19)5-10(11)18-13/h1-6H.
What are the key properties of 6-chloro-9-fluorobenzo[b][1,4]benzothiazepine-3-carbonyl chloride?
6-chloro-9-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-9-fluorobenzo[b][1,4]benzothiazepine-3-carbonyl chloride is sourced from PubChem (CID 59706288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).