3-(chloromethyl)-2-phenyl-5H-1,5-benzothiazepin-4-one

C16H12ClNOS — CID 13154638

IUPAC3-(chloromethyl)-2-phenyl-5H-1,5-benzothiazepin-4-one
SMILESO=C1Nc2ccccc2SC(c2ccccc2)=C1CCl
InChIInChI=1S/C16H12ClNOS/c17-10-12-15(11-6-2-1-3-7-11)20-14-9-5-4-8-13(14)18-16(12)19/h1-9H,10H2,(H,18,19)
InChIKeyBQXXILXRLUTQEQ-UHFFFAOYSA-N
MW301.80 g/mol
LogP4.38
Rot. Bonds2

About 3-(chloromethyl)-2-phenyl-5H-1,5-benzothiazepin-4-one

3-(chloromethyl)-2-phenyl-5H-1,5-benzothiazepin-4-one (PubChem CID 13154638) has the molecular formula C16H12ClNOS and a molecular weight of 301.80 g/mol. Its IUPAC name is 3-(chloromethyl)-2-phenyl-5H-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name3-(chloromethyl)-2-phenyl-5H-1,5-benzothiazepin-4-one
PubChem CID13154638
Molecular FormulaC16H12ClNOS
Molecular Weight301.80 g/mol
Exact Mass301.03
IUPAC Name3-(chloromethyl)-2-phenyl-5H-1,5-benzothiazepin-4-one
SMILESO=C1Nc2ccccc2SC(c2ccccc2)=C1CCl
InChIInChI=1S/C16H12ClNOS/c17-10-12-15(11-6-2-1-3-7-11)20-14-9-5-4-8-13(14)18-16(12)19/h1-9H,10H2,(H,18,19)
InChIKeyBQXXILXRLUTQEQ-UHFFFAOYSA-N
XLogP4.38
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;(2Z)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)-4H-1,4-benzothiazin-3-one
CID 91495993
ethane;(2E)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)-4H-1,4-benzothiazin-3-one
CID 91164404
2-(4-fluorophenyl)-4-oxo-5H-1,5-benzothiazepine-3-carbonitrile
CID 21176575
ethane;10H-phenothiazine
CID 90730014
copper;10H-phenothiazine;hydrochloride
CID 70634229
(2E)-2-(ethoxymethylidene)-4H-1,4-benzothiazin-3-one
CID 20678291
(2E)-2-[(4-chlorophenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 2302262
2-[(2-chlorophenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 4287050
ethylcarbamic acid;10H-phenothiazine
CID 57349508
9-fluoro-5H-benzo[b][1,4]benzothiazepin-6-one
CID 150355341
diphenylmethanone;10H-phenothiazine
CID 175143888
2-(cyclopenta-1,4-dien-1-ylmethylidene)-4H-1,4-benzothiazin-3-one
CID 90983657

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-2-phenyl-5H-1,5-benzothiazepin-4-one?
The IUPAC name of 3-(chloromethyl)-2-phenyl-5H-1,5-benzothiazepin-4-one (CID 13154638) is 3-(chloromethyl)-2-phenyl-5H-1,5-benzothiazepin-4-one.
What is the SMILES notation for 3-(chloromethyl)-2-phenyl-5H-1,5-benzothiazepin-4-one?
The canonical SMILES for 3-(chloromethyl)-2-phenyl-5H-1,5-benzothiazepin-4-one is O=C1Nc2ccccc2SC(c2ccccc2)=C1CCl.
What is the InChIKey of 3-(chloromethyl)-2-phenyl-5H-1,5-benzothiazepin-4-one?
The InChIKey is BQXXILXRLUTQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNOS/c17-10-12-15(11-6-2-1-3-7-11)20-14-9-5-4-8-13(14)18-16(12)19/h1-9H,10H2,(H,18,19).
What are the key properties of 3-(chloromethyl)-2-phenyl-5H-1,5-benzothiazepin-4-one?
3-(chloromethyl)-2-phenyl-5H-1,5-benzothiazepin-4-one has a molecular weight of 301.80 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-2-phenyl-5H-1,5-benzothiazepin-4-one is sourced from PubChem (CID 13154638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).