6-oxo-5H-benzo[b][1,4]benzothiazepine-9-carbonyl chloride

C14H8ClNO2S — CID 23464480

IUPAC6-oxo-5H-benzo[b][1,4]benzothiazepine-9-carbonyl chloride
SMILESO=C(Cl)c1ccc2c(c1)Sc1ccccc1NC2=O
InChIInChI=1S/C14H8ClNO2S/c15-13(17)8-5-6-9-12(7-8)19-11-4-2-1-3-10(11)16-14(9)18/h1-7H,(H,16,18)
InChIKeyXSDVLIPTAOOCNV-UHFFFAOYSA-N
MW289.74 g/mol
LogP3.78
Rot. Bonds1

About 6-oxo-5H-benzo[b][1,4]benzothiazepine-9-carbonyl chloride

6-oxo-5H-benzo[b][1,4]benzothiazepine-9-carbonyl chloride (PubChem CID 23464480) has the molecular formula C14H8ClNO2S and a molecular weight of 289.74 g/mol. Its IUPAC name is 6-oxo-5H-benzo[b][1,4]benzothiazepine-9-carbonyl chloride.

Molecular Properties

Compound Name6-oxo-5H-benzo[b][1,4]benzothiazepine-9-carbonyl chloride
PubChem CID23464480
Molecular FormulaC14H8ClNO2S
Molecular Weight289.74 g/mol
Exact Mass289.00
IUPAC Name6-oxo-5H-benzo[b][1,4]benzothiazepine-9-carbonyl chloride
SMILESO=C(Cl)c1ccc2c(c1)Sc1ccccc1NC2=O
InChIInChI=1S/C14H8ClNO2S/c15-13(17)8-5-6-9-12(7-8)19-11-4-2-1-3-10(11)16-14(9)18/h1-7H,(H,16,18)
InChIKeyXSDVLIPTAOOCNV-UHFFFAOYSA-N
XLogP3.78
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.74
LogP ≤ 53.78
H-Bond Donors ≤ 51
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-oxo-5H-benzo[b][1,4]benzothiazepine-9-carbonyl chloride?
The IUPAC name of 6-oxo-5H-benzo[b][1,4]benzothiazepine-9-carbonyl chloride (CID 23464480) is 6-oxo-5H-benzo[b][1,4]benzothiazepine-9-carbonyl chloride.
What is the SMILES notation for 6-oxo-5H-benzo[b][1,4]benzothiazepine-9-carbonyl chloride?
The canonical SMILES for 6-oxo-5H-benzo[b][1,4]benzothiazepine-9-carbonyl chloride is O=C(Cl)c1ccc2c(c1)Sc1ccccc1NC2=O.
What is the InChIKey of 6-oxo-5H-benzo[b][1,4]benzothiazepine-9-carbonyl chloride?
The InChIKey is XSDVLIPTAOOCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClNO2S/c15-13(17)8-5-6-9-12(7-8)19-11-4-2-1-3-10(11)16-14(9)18/h1-7H,(H,16,18).
What are the key properties of 6-oxo-5H-benzo[b][1,4]benzothiazepine-9-carbonyl chloride?
6-oxo-5H-benzo[b][1,4]benzothiazepine-9-carbonyl chloride has a molecular weight of 289.74 g/mol, XLogP of 3.78, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-5H-benzo[b][1,4]benzothiazepine-9-carbonyl chloride is sourced from PubChem (CID 23464480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).