6-chlorobenzo[b][1,4]benzothiazepine-3-carbonyl chloride

C14H7Cl2NOS — CID 58871863

IUPAC6-chlorobenzo[b][1,4]benzothiazepine-3-carbonyl chloride
SMILESO=C(Cl)c1ccc2c(c1)N=C(Cl)c1ccccc1S2
InChIInChI=1S/C14H7Cl2NOS/c15-13-9-3-1-2-4-11(9)19-12-6-5-8(14(16)18)7-10(12)17-13/h1-7H
InChIKeyBOFHFUDCBIKOEW-UHFFFAOYSA-N
MW308.19 g/mol
LogP4.85
Rot. Bonds1

About 6-chlorobenzo[b][1,4]benzothiazepine-3-carbonyl chloride

6-chlorobenzo[b][1,4]benzothiazepine-3-carbonyl chloride (PubChem CID 58871863) has the molecular formula C14H7Cl2NOS and a molecular weight of 308.19 g/mol. Its IUPAC name is 6-chlorobenzo[b][1,4]benzothiazepine-3-carbonyl chloride.

Molecular Properties

Compound Name6-chlorobenzo[b][1,4]benzothiazepine-3-carbonyl chloride
PubChem CID58871863
Molecular FormulaC14H7Cl2NOS
Molecular Weight308.19 g/mol
Exact Mass306.96
IUPAC Name6-chlorobenzo[b][1,4]benzothiazepine-3-carbonyl chloride
SMILESO=C(Cl)c1ccc2c(c1)N=C(Cl)c1ccccc1S2
InChIInChI=1S/C14H7Cl2NOS/c15-13-9-3-1-2-4-11(9)19-12-6-5-8(14(16)18)7-10(12)17-13/h1-7H
InChIKeyBOFHFUDCBIKOEW-UHFFFAOYSA-N
XLogP4.85
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.19
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chlorobenzo[b][1,4]benzothiazepine-3-carbonyl chloride?
The IUPAC name of 6-chlorobenzo[b][1,4]benzothiazepine-3-carbonyl chloride (CID 58871863) is 6-chlorobenzo[b][1,4]benzothiazepine-3-carbonyl chloride.
What is the SMILES notation for 6-chlorobenzo[b][1,4]benzothiazepine-3-carbonyl chloride?
The canonical SMILES for 6-chlorobenzo[b][1,4]benzothiazepine-3-carbonyl chloride is O=C(Cl)c1ccc2c(c1)N=C(Cl)c1ccccc1S2.
What is the InChIKey of 6-chlorobenzo[b][1,4]benzothiazepine-3-carbonyl chloride?
The InChIKey is BOFHFUDCBIKOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Cl2NOS/c15-13-9-3-1-2-4-11(9)19-12-6-5-8(14(16)18)7-10(12)17-13/h1-7H.
What are the key properties of 6-chlorobenzo[b][1,4]benzothiazepine-3-carbonyl chloride?
6-chlorobenzo[b][1,4]benzothiazepine-3-carbonyl chloride has a molecular weight of 308.19 g/mol, XLogP of 4.85, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chlorobenzo[b][1,4]benzothiazepine-3-carbonyl chloride is sourced from PubChem (CID 58871863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).