4-benzyl-2-methylsulfanyl-1,4-benzothiazin-3-one

C16H15NOS2 — CID 177488422

IUPAC4-benzyl-2-methylsulfanyl-1,4-benzothiazin-3-one
SMILESCSC1Sc2ccccc2N(Cc2ccccc2)C1=O
InChIInChI=1S/C16H15NOS2/c1-19-16-15(18)17(11-12-7-3-2-4-8-12)13-9-5-6-10-14(13)20-16/h2-10,16H,11H2,1H3
InChIKeyWIJIOUCARWNUHF-UHFFFAOYSA-N
MW301.44 g/mol
LogP4.01
Rot. Bonds3

About 4-benzyl-2-methylsulfanyl-1,4-benzothiazin-3-one

4-benzyl-2-methylsulfanyl-1,4-benzothiazin-3-one (PubChem CID 177488422) has the molecular formula C16H15NOS2 and a molecular weight of 301.44 g/mol. Its IUPAC name is 4-benzyl-2-methylsulfanyl-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name4-benzyl-2-methylsulfanyl-1,4-benzothiazin-3-one
PubChem CID177488422
Molecular FormulaC16H15NOS2
Molecular Weight301.44 g/mol
Exact Mass301.06
IUPAC Name4-benzyl-2-methylsulfanyl-1,4-benzothiazin-3-one
SMILESCSC1Sc2ccccc2N(Cc2ccccc2)C1=O
InChIInChI=1S/C16H15NOS2/c1-19-16-15(18)17(11-12-7-3-2-4-8-12)13-9-5-6-10-14(13)20-16/h2-10,16H,11H2,1H3
InChIKeyWIJIOUCARWNUHF-UHFFFAOYSA-N
XLogP4.01
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.44
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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4-benzyl-7-methoxy-2-methyl-1,4-benzothiazin-3-one
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2-[4-[(4-hexylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid
CID 54440639
2-[4-[(3,4-dichlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid
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3-benzyl-2-methyl-2H-1,3-benzothiazole;hydrobromide
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1-benzyl-3-methoxy-3H-indol-2-one
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(3S)-1-benzyl-3-methyl-3,4-dihydroquinolin-2-one
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4-benzyl-2-methyl-3-oxo-1,4-benzothiazine-2-carboxylic acid
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5-[(4-methylsulfanylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
CID 45202074
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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-methylsulfanyl-1,4-benzothiazin-3-one?
The IUPAC name of 4-benzyl-2-methylsulfanyl-1,4-benzothiazin-3-one (CID 177488422) is 4-benzyl-2-methylsulfanyl-1,4-benzothiazin-3-one.
What is the SMILES notation for 4-benzyl-2-methylsulfanyl-1,4-benzothiazin-3-one?
The canonical SMILES for 4-benzyl-2-methylsulfanyl-1,4-benzothiazin-3-one is CSC1Sc2ccccc2N(Cc2ccccc2)C1=O.
What is the InChIKey of 4-benzyl-2-methylsulfanyl-1,4-benzothiazin-3-one?
The InChIKey is WIJIOUCARWNUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NOS2/c1-19-16-15(18)17(11-12-7-3-2-4-8-12)13-9-5-6-10-14(13)20-16/h2-10,16H,11H2,1H3.
What are the key properties of 4-benzyl-2-methylsulfanyl-1,4-benzothiazin-3-one?
4-benzyl-2-methylsulfanyl-1,4-benzothiazin-3-one has a molecular weight of 301.44 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-methylsulfanyl-1,4-benzothiazin-3-one is sourced from PubChem (CID 177488422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).