3-chloro-11-oxo-6H-benzo[b][1,4]benzothiazepine-5-carbonyl chloride

C14H9Cl2NO2S — CID 15341021

IUPAC3-chloro-11-oxo-6H-benzo[b][1,4]benzothiazepine-5-carbonyl chloride
SMILESO=C(Cl)N1Cc2ccccc2S(=O)c2ccc(Cl)cc21
InChIInChI=1S/C14H9Cl2NO2S/c15-10-5-6-13-11(7-10)17(14(16)18)8-9-3-1-2-4-12(9)20(13)19/h1-7H,8H2
InChIKeyWYPOYBWHYVFKPK-UHFFFAOYSA-N
MW326.20 g/mol
LogP4.19
Rot. Bonds

About 3-chloro-11-oxo-6H-benzo[b][1,4]benzothiazepine-5-carbonyl chloride

3-chloro-11-oxo-6H-benzo[b][1,4]benzothiazepine-5-carbonyl chloride (PubChem CID 15341021) has the molecular formula C14H9Cl2NO2S and a molecular weight of 326.20 g/mol. Its IUPAC name is 3-chloro-11-oxo-6H-benzo[b][1,4]benzothiazepine-5-carbonyl chloride.

Molecular Properties

Compound Name3-chloro-11-oxo-6H-benzo[b][1,4]benzothiazepine-5-carbonyl chloride
PubChem CID15341021
Molecular FormulaC14H9Cl2NO2S
Molecular Weight326.20 g/mol
Exact Mass324.97
IUPAC Name3-chloro-11-oxo-6H-benzo[b][1,4]benzothiazepine-5-carbonyl chloride
SMILESO=C(Cl)N1Cc2ccccc2S(=O)c2ccc(Cl)cc21
InChIInChI=1S/C14H9Cl2NO2S/c15-10-5-6-13-11(7-10)17(14(16)18)8-9-3-1-2-4-12(9)20(13)19/h1-7H,8H2
InChIKeyWYPOYBWHYVFKPK-UHFFFAOYSA-N
XLogP4.19
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.20
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 155771931
(5R,11R)-3-chloro-5-(4-methylpiperazine-1,4-diium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide
CID 11860933
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(11S)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-5-[(4-chlorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 98211981
(2,4-dichlorophenyl)-(1-oxo-2,3-dihydro-1λ4,4-benzothiazin-4-yl)methanone
CID 110738207
2-methyl-5H-pyrazolo[1,5-a]quinazoline-4-carbonyl chloride
CID 20659937
(E)-3-[4-chloro-2-(1,3-dihydroisoindol-2-yl)phenyl]prop-2-enoic acid
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3-amino-1-(6-chloro-2,3-dihydroindol-1-yl)propan-1-one
CID 119310127
2-(4-chloro-2-methylphenyl)-1,3-dihydroisoindole
CID 954409
2,3-dihydroindole-1-carbonyl chloride;trichloromethyl carbonochloridate
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Frequently Asked Questions

What is the IUPAC name of 3-chloro-11-oxo-6H-benzo[b][1,4]benzothiazepine-5-carbonyl chloride?
The IUPAC name of 3-chloro-11-oxo-6H-benzo[b][1,4]benzothiazepine-5-carbonyl chloride (CID 15341021) is 3-chloro-11-oxo-6H-benzo[b][1,4]benzothiazepine-5-carbonyl chloride.
What is the SMILES notation for 3-chloro-11-oxo-6H-benzo[b][1,4]benzothiazepine-5-carbonyl chloride?
The canonical SMILES for 3-chloro-11-oxo-6H-benzo[b][1,4]benzothiazepine-5-carbonyl chloride is O=C(Cl)N1Cc2ccccc2S(=O)c2ccc(Cl)cc21.
What is the InChIKey of 3-chloro-11-oxo-6H-benzo[b][1,4]benzothiazepine-5-carbonyl chloride?
The InChIKey is WYPOYBWHYVFKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2NO2S/c15-10-5-6-13-11(7-10)17(14(16)18)8-9-3-1-2-4-12(9)20(13)19/h1-7H,8H2.
What are the key properties of 3-chloro-11-oxo-6H-benzo[b][1,4]benzothiazepine-5-carbonyl chloride?
3-chloro-11-oxo-6H-benzo[b][1,4]benzothiazepine-5-carbonyl chloride has a molecular weight of 326.20 g/mol, XLogP of 4.19, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-11-oxo-6H-benzo[b][1,4]benzothiazepine-5-carbonyl chloride is sourced from PubChem (CID 15341021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).