6-[2-(3-chlorophenyl)propylamino]-4H-1,4-benzothiazin-3-one

C17H17ClN2OS — CID 166219035

IUPAC6-[2-(3-chlorophenyl)propylamino]-4H-1,4-benzothiazin-3-one
SMILESCC(CNc1ccc2c(c1)NC(=O)CS2)c1cccc(Cl)c1
InChIInChI=1S/C17H17ClN2OS/c1-11(12-3-2-4-13(18)7-12)9-19-14-5-6-16-15(8-14)20-17(21)10-22-16/h2-8,11,19H,9-10H2,1H3,(H,20,21)
InChIKeyCWYKTBOTTFTQNL-UHFFFAOYSA-N
MW332.86 g/mol
LogP4.60
Rot. Bonds4

About 6-[2-(3-chlorophenyl)propylamino]-4H-1,4-benzothiazin-3-one

6-[2-(3-chlorophenyl)propylamino]-4H-1,4-benzothiazin-3-one (PubChem CID 166219035) has the molecular formula C17H17ClN2OS and a molecular weight of 332.86 g/mol. Its IUPAC name is 6-[2-(3-chlorophenyl)propylamino]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-[2-(3-chlorophenyl)propylamino]-4H-1,4-benzothiazin-3-one
PubChem CID166219035
Molecular FormulaC17H17ClN2OS
Molecular Weight332.86 g/mol
Exact Mass332.08
IUPAC Name6-[2-(3-chlorophenyl)propylamino]-4H-1,4-benzothiazin-3-one
SMILESCC(CNc1ccc2c(c1)NC(=O)CS2)c1cccc(Cl)c1
InChIInChI=1S/C17H17ClN2OS/c1-11(12-3-2-4-13(18)7-12)9-19-14-5-6-16-15(8-14)20-17(21)10-22-16/h2-8,11,19H,9-10H2,1H3,(H,20,21)
InChIKeyCWYKTBOTTFTQNL-UHFFFAOYSA-N
XLogP4.60
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.86
LogP ≤ 54.60
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-(sulfanylmethylamino)-4H-1,4-benzothiazin-3-one
CID 115227650
6-[(3-hydroxy-2,2-dimethylpropyl)amino]-4H-1,4-benzothiazin-3-one
CID 81411832
6-(4-aminopentylamino)-4H-1,4-benzothiazin-3-one
CID 115203617
6-[1-(2-chlorophenyl)ethylamino]-4H-1,4-benzothiazin-3-one
CID 43226997
6-(1-aminopropan-2-ylamino)-4H-1,4-benzothiazin-3-one
CID 103388562
6-(4-aminobutan-2-yl)-4H-1,4-benzothiazin-3-one
CID 82496859
6-[1-(4-methylphenyl)ethylamino]-4H-1,4-benzothiazin-3-one
CID 43723176
6-[(3-bromo-2-hydroxyphenyl)methylamino]-4H-1,4-benzothiazin-3-one
CID 61391442
6-[2-(cyclopropylamino)ethylamino]-4H-1,4-benzothiazin-3-one
CID 115206766
6-[[2-methyl-1-(methylamino)propan-2-yl]amino]-4H-1,4-benzothiazin-3-one
CID 115132465
6-[(3,5-difluorophenyl)methylamino]-4H-1,4-benzothiazin-3-one
CID 103851322

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-chlorophenyl)propylamino]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-[2-(3-chlorophenyl)propylamino]-4H-1,4-benzothiazin-3-one (CID 166219035) is 6-[2-(3-chlorophenyl)propylamino]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-[2-(3-chlorophenyl)propylamino]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-[2-(3-chlorophenyl)propylamino]-4H-1,4-benzothiazin-3-one is CC(CNc1ccc2c(c1)NC(=O)CS2)c1cccc(Cl)c1.
What is the InChIKey of 6-[2-(3-chlorophenyl)propylamino]-4H-1,4-benzothiazin-3-one?
The InChIKey is CWYKTBOTTFTQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2OS/c1-11(12-3-2-4-13(18)7-12)9-19-14-5-6-16-15(8-14)20-17(21)10-22-16/h2-8,11,19H,9-10H2,1H3,(H,20,21).
What are the key properties of 6-[2-(3-chlorophenyl)propylamino]-4H-1,4-benzothiazin-3-one?
6-[2-(3-chlorophenyl)propylamino]-4H-1,4-benzothiazin-3-one has a molecular weight of 332.86 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-chlorophenyl)propylamino]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 166219035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).