1-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(2-methylphenyl)ethanone

C17H18N2OS — CID 61038021

IUPAC1-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(2-methylphenyl)ethanone
SMILESCc1ccccc1CC(=O)N1CCSc2ccc(N)cc21
InChIInChI=1S/C17H18N2OS/c1-12-4-2-3-5-13(12)10-17(20)19-8-9-21-16-7-6-14(18)11-15(16)19/h2-7,11H,8-10,18H2,1H3
InChIKeyCUIQAXWSIRFLSM-UHFFFAOYSA-N
MW298.41 g/mol
LogP3.26
Rot. Bonds2

About 1-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(2-methylphenyl)ethanone

1-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(2-methylphenyl)ethanone (PubChem CID 61038021) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is 1-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(2-methylphenyl)ethanone.

Molecular Properties

Compound Name1-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(2-methylphenyl)ethanone
PubChem CID61038021
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name1-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(2-methylphenyl)ethanone
SMILESCc1ccccc1CC(=O)N1CCSc2ccc(N)cc21
InChIInChI=1S/C17H18N2OS/c1-12-4-2-3-5-13(12)10-17(20)19-8-9-21-16-7-6-14(18)11-15(16)19/h2-7,11H,8-10,18H2,1H3
InChIKeyCUIQAXWSIRFLSM-UHFFFAOYSA-N
XLogP3.26
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylphenyl)-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethanone
CID 82119544
1-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-2-propylpentan-1-one
CID 82985269
(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-(3-hydroxy-2-methylphenyl)methanone
CID 82810516
1-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-3-cyclopentylpropan-1-one
CID 61036887
tert-butyl 6-amino-2,3-dihydro-1,4-benzothiazine-4-carboxylate
CID 61038495
(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-thiophen-2-ylmethanone
CID 54905303
6-amino-N-(2-fluorophenyl)-2,3-dihydro-1,4-benzothiazine-4-carboxamide
CID 61037785
4-[(2,5-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine
CID 61481917
(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-(2,2-dimethylcyclohexyl)methanone
CID 107174857
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-4-oxobutanamide
CID 56567588
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-hydroxyethanone
CID 16769847
2-[[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]amino]-6-methylbenzamide
CID 87029582

Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(2-methylphenyl)ethanone?
The IUPAC name of 1-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(2-methylphenyl)ethanone (CID 61038021) is 1-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(2-methylphenyl)ethanone.
What is the SMILES notation for 1-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(2-methylphenyl)ethanone?
The canonical SMILES for 1-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(2-methylphenyl)ethanone is Cc1ccccc1CC(=O)N1CCSc2ccc(N)cc21.
What is the InChIKey of 1-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(2-methylphenyl)ethanone?
The InChIKey is CUIQAXWSIRFLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-12-4-2-3-5-13(12)10-17(20)19-8-9-21-16-7-6-14(18)11-15(16)19/h2-7,11H,8-10,18H2,1H3.
What are the key properties of 1-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(2-methylphenyl)ethanone?
1-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(2-methylphenyl)ethanone has a molecular weight of 298.41 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(2-methylphenyl)ethanone is sourced from PubChem (CID 61038021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).