(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(2-methylsulfanylphenyl)methanone

C16H14ClNOS2 — CID 112817949

IUPAC(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(2-methylsulfanylphenyl)methanone
SMILESCSc1ccccc1C(=O)N1CCSc2ccc(Cl)cc21
InChIInChI=1S/C16H14ClNOS2/c1-20-14-5-3-2-4-12(14)16(19)18-8-9-21-15-7-6-11(17)10-13(15)18/h2-7,10H,8-9H2,1H3
InChIKeyHQMGXBAKXBKDGQ-UHFFFAOYSA-N
MW335.88 g/mol
LogP4.81
Rot. Bonds2

About (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(2-methylsulfanylphenyl)methanone

(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(2-methylsulfanylphenyl)methanone (PubChem CID 112817949) has the molecular formula C16H14ClNOS2 and a molecular weight of 335.88 g/mol. Its IUPAC name is (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(2-methylsulfanylphenyl)methanone.

Molecular Properties

Compound Name(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(2-methylsulfanylphenyl)methanone
PubChem CID112817949
Molecular FormulaC16H14ClNOS2
Molecular Weight335.88 g/mol
Exact Mass335.02
IUPAC Name(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(2-methylsulfanylphenyl)methanone
SMILESCSc1ccccc1C(=O)N1CCSc2ccc(Cl)cc21
InChIInChI=1S/C16H14ClNOS2/c1-20-14-5-3-2-4-12(14)16(19)18-8-9-21-15-7-6-11(17)10-13(15)18/h2-7,10H,8-9H2,1H3
InChIKeyHQMGXBAKXBKDGQ-UHFFFAOYSA-N
XLogP4.81
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.88
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5-bromo-2-fluorophenyl)-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 55590344
(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(2,4,5-trimethoxyphenyl)methanone
CID 52575094
(2-bromo-5-fluorophenyl)-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 55590172
(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(3,4-dimethylphenyl)methanone
CID 52575095
2,3-dihydro-1,4-benzothiazin-4-yl-(2-fluoro-5-methylphenyl)methanone
CID 62509753
(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[3-(2-methylsulfanylimidazol-1-yl)phenyl]methanone
CID 55775059
[2-(2,5-dichlorophenoxy)-3-pyridinyl]-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 46194296
(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[4-(difluoromethylsulfonyl)phenyl]methanone
CID 55589633
[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-methylsulfanylphenyl)methanone
CID 31920394
N-[3-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxo-1-phenylpropyl]acetamide
CID 55589826
(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(3-methylimidazo[4,5-b]pyridin-6-yl)methanone
CID 86800701
(7-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(5-methyl-1,2-oxazol-3-yl)methanone
CID 71976135

Frequently Asked Questions

What is the IUPAC name of (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(2-methylsulfanylphenyl)methanone?
The IUPAC name of (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(2-methylsulfanylphenyl)methanone (CID 112817949) is (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(2-methylsulfanylphenyl)methanone.
What is the SMILES notation for (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(2-methylsulfanylphenyl)methanone?
The canonical SMILES for (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(2-methylsulfanylphenyl)methanone is CSc1ccccc1C(=O)N1CCSc2ccc(Cl)cc21.
What is the InChIKey of (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(2-methylsulfanylphenyl)methanone?
The InChIKey is HQMGXBAKXBKDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNOS2/c1-20-14-5-3-2-4-12(14)16(19)18-8-9-21-15-7-6-11(17)10-13(15)18/h2-7,10H,8-9H2,1H3.
What are the key properties of (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(2-methylsulfanylphenyl)methanone?
(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(2-methylsulfanylphenyl)methanone has a molecular weight of 335.88 g/mol, XLogP of 4.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(2-methylsulfanylphenyl)methanone is sourced from PubChem (CID 112817949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).