6-[1-(4-methylphenyl)ethylamino]-4H-1,4-benzothiazin-3-one

C17H18N2OS — CID 43723176

IUPAC6-[1-(4-methylphenyl)ethylamino]-4H-1,4-benzothiazin-3-one
SMILESCc1ccc(C(C)Nc2ccc3c(c2)NC(=O)CS3)cc1
InChIInChI=1S/C17H18N2OS/c1-11-3-5-13(6-4-11)12(2)18-14-7-8-16-15(9-14)19-17(20)10-21-16/h3-9,12,18H,10H2,1-2H3,(H,19,20)
InChIKeyXFMOMDUIUUYBSH-UHFFFAOYSA-N
MW298.41 g/mol
LogP4.21
Rot. Bonds3

About 6-[1-(4-methylphenyl)ethylamino]-4H-1,4-benzothiazin-3-one

6-[1-(4-methylphenyl)ethylamino]-4H-1,4-benzothiazin-3-one (PubChem CID 43723176) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is 6-[1-(4-methylphenyl)ethylamino]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-[1-(4-methylphenyl)ethylamino]-4H-1,4-benzothiazin-3-one
PubChem CID43723176
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name6-[1-(4-methylphenyl)ethylamino]-4H-1,4-benzothiazin-3-one
SMILESCc1ccc(C(C)Nc2ccc3c(c2)NC(=O)CS3)cc1
InChIInChI=1S/C17H18N2OS/c1-11-3-5-13(6-4-11)12(2)18-14-7-8-16-15(9-14)19-17(20)10-21-16/h3-9,12,18H,10H2,1-2H3,(H,19,20)
InChIKeyXFMOMDUIUUYBSH-UHFFFAOYSA-N
XLogP4.21
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-[1-(4-hydroxyphenyl)ethylamino]-4H-1,4-benzothiazin-3-one
CID 43723169
6-[1-(2-methyl-1,3-thiazol-4-yl)ethylamino]-4H-1,4-benzothiazin-3-one
CID 43723199
6-[1-(2-hydroxyphenyl)ethylamino]-4H-1,4-benzothiazin-3-one
CID 43723190
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-(1-methoxypropan-2-ylamino)-4H-1,4-benzothiazin-3-one
CID 62535463
6-(1-ethoxypropan-2-ylamino)-4H-1,4-benzothiazin-3-one
CID 115917300
6-(ethylamino)-4H-1,4-benzothiazin-3-one
CID 43229079
6-[(4-amino-2-methylbutyl)amino]-4H-1,4-benzothiazin-3-one
CID 115202348
3,5-dimethyl-N-(3-oxo-4H-1,4-benzothiazin-6-yl)benzamide
CID 37015182
6-[(4-propan-2-ylcyclohexyl)amino]-4H-1,4-benzothiazin-3-one
CID 62703701
2-bromo-3-methyl-N-(3-oxo-4H-1,4-benzothiazin-6-yl)butanamide
CID 43699749

Frequently Asked Questions

What is the IUPAC name of 6-[1-(4-methylphenyl)ethylamino]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-[1-(4-methylphenyl)ethylamino]-4H-1,4-benzothiazin-3-one (CID 43723176) is 6-[1-(4-methylphenyl)ethylamino]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-[1-(4-methylphenyl)ethylamino]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-[1-(4-methylphenyl)ethylamino]-4H-1,4-benzothiazin-3-one is Cc1ccc(C(C)Nc2ccc3c(c2)NC(=O)CS3)cc1.
What is the InChIKey of 6-[1-(4-methylphenyl)ethylamino]-4H-1,4-benzothiazin-3-one?
The InChIKey is XFMOMDUIUUYBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-11-3-5-13(6-4-11)12(2)18-14-7-8-16-15(9-14)19-17(20)10-21-16/h3-9,12,18H,10H2,1-2H3,(H,19,20).
What are the key properties of 6-[1-(4-methylphenyl)ethylamino]-4H-1,4-benzothiazin-3-one?
6-[1-(4-methylphenyl)ethylamino]-4H-1,4-benzothiazin-3-one has a molecular weight of 298.41 g/mol, XLogP of 4.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(4-methylphenyl)ethylamino]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 43723176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).