6-[(4-chloro-2-methylphenyl)methylamino]-4H-1,4-benzothiazin-3-one

C16H15ClN2OS — CID 104854013

IUPAC6-[(4-chloro-2-methylphenyl)methylamino]-4H-1,4-benzothiazin-3-one
SMILESCc1cc(Cl)ccc1CNc1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C16H15ClN2OS/c1-10-6-12(17)3-2-11(10)8-18-13-4-5-15-14(7-13)19-16(20)9-21-15/h2-7,18H,8-9H2,1H3,(H,19,20)
InChIKeyHLMDJTUVEURRQS-UHFFFAOYSA-N
MW318.83 g/mol
LogP4.30
Rot. Bonds3

About 6-[(4-chloro-2-methylphenyl)methylamino]-4H-1,4-benzothiazin-3-one

6-[(4-chloro-2-methylphenyl)methylamino]-4H-1,4-benzothiazin-3-one (PubChem CID 104854013) has the molecular formula C16H15ClN2OS and a molecular weight of 318.83 g/mol. Its IUPAC name is 6-[(4-chloro-2-methylphenyl)methylamino]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-[(4-chloro-2-methylphenyl)methylamino]-4H-1,4-benzothiazin-3-one
PubChem CID104854013
Molecular FormulaC16H15ClN2OS
Molecular Weight318.83 g/mol
Exact Mass318.06
IUPAC Name6-[(4-chloro-2-methylphenyl)methylamino]-4H-1,4-benzothiazin-3-one
SMILESCc1cc(Cl)ccc1CNc1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C16H15ClN2OS/c1-10-6-12(17)3-2-11(10)8-18-13-4-5-15-14(7-13)19-16(20)9-21-15/h2-7,18H,8-9H2,1H3,(H,19,20)
InChIKeyHLMDJTUVEURRQS-UHFFFAOYSA-N
XLogP4.30
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-(ethylamino)-4H-1,4-benzothiazin-3-one
CID 43229079
6-[(3-chloro-2-hydroxyphenyl)methylamino]-4H-1,4-benzothiazin-3-one
CID 115904281
6-(sulfanylmethylamino)-4H-1,4-benzothiazin-3-one
CID 115227650
6-(prop-2-ynylamino)-4H-1,4-benzothiazin-3-one
CID 60680899
6-[(5-methyl-1H-imidazol-4-yl)methylamino]-4H-1,4-benzothiazin-3-one
CID 62747639
6-[2-(3-chlorophenyl)propylamino]-4H-1,4-benzothiazin-3-one
CID 166219035
6-[(3,5-difluorophenyl)methylamino]-4H-1,4-benzothiazin-3-one
CID 103851322
6-[(4-amino-2-methylbutyl)amino]-4H-1,4-benzothiazin-3-one
CID 115202348
6-[(1-methylpyrrol-2-yl)methylamino]-4H-1,4-benzothiazin-3-one
CID 55024880
6-[(2-chloro-6-methoxyphenyl)methylamino]-4H-1,4-benzothiazin-3-one
CID 71913717
6-[(5-bromothiophen-2-yl)methylamino]-4H-1,4-benzothiazin-3-one
CID 43723153
6-[(3-bromo-2-hydroxyphenyl)methylamino]-4H-1,4-benzothiazin-3-one
CID 61391442

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chloro-2-methylphenyl)methylamino]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-[(4-chloro-2-methylphenyl)methylamino]-4H-1,4-benzothiazin-3-one (CID 104854013) is 6-[(4-chloro-2-methylphenyl)methylamino]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-[(4-chloro-2-methylphenyl)methylamino]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-[(4-chloro-2-methylphenyl)methylamino]-4H-1,4-benzothiazin-3-one is Cc1cc(Cl)ccc1CNc1ccc2c(c1)NC(=O)CS2.
What is the InChIKey of 6-[(4-chloro-2-methylphenyl)methylamino]-4H-1,4-benzothiazin-3-one?
The InChIKey is HLMDJTUVEURRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2OS/c1-10-6-12(17)3-2-11(10)8-18-13-4-5-15-14(7-13)19-16(20)9-21-15/h2-7,18H,8-9H2,1H3,(H,19,20).
What are the key properties of 6-[(4-chloro-2-methylphenyl)methylamino]-4H-1,4-benzothiazin-3-one?
6-[(4-chloro-2-methylphenyl)methylamino]-4H-1,4-benzothiazin-3-one has a molecular weight of 318.83 g/mol, XLogP of 4.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chloro-2-methylphenyl)methylamino]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 104854013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).