1-(2-amino-5-methylphenyl)-2-(1,3-benzothiazol-2-yl)ethanone

C16H14N2OS — CID 116581404

IUPAC1-(2-amino-5-methylphenyl)-2-(1,3-benzothiazol-2-yl)ethanone
SMILESCc1ccc(N)c(C(=O)Cc2nc3ccccc3s2)c1
InChIInChI=1S/C16H14N2OS/c1-10-6-7-12(17)11(8-10)14(19)9-16-18-13-4-2-3-5-15(13)20-16/h2-8H,9,17H2,1H3
InChIKeyDMHZEXWKOLFNSK-UHFFFAOYSA-N
MW282.37 g/mol
LogP3.61
Rot. Bonds3

About 1-(2-amino-5-methylphenyl)-2-(1,3-benzothiazol-2-yl)ethanone

1-(2-amino-5-methylphenyl)-2-(1,3-benzothiazol-2-yl)ethanone (PubChem CID 116581404) has the molecular formula C16H14N2OS and a molecular weight of 282.37 g/mol. Its IUPAC name is 1-(2-amino-5-methylphenyl)-2-(1,3-benzothiazol-2-yl)ethanone.

Molecular Properties

Compound Name1-(2-amino-5-methylphenyl)-2-(1,3-benzothiazol-2-yl)ethanone
PubChem CID116581404
Molecular FormulaC16H14N2OS
Molecular Weight282.37 g/mol
Exact Mass282.08
IUPAC Name1-(2-amino-5-methylphenyl)-2-(1,3-benzothiazol-2-yl)ethanone
SMILESCc1ccc(N)c(C(=O)Cc2nc3ccccc3s2)c1
InChIInChI=1S/C16H14N2OS/c1-10-6-7-12(17)11(8-10)14(19)9-16-18-13-4-2-3-5-15(13)20-16/h2-8H,9,17H2,1H3
InChIKeyDMHZEXWKOLFNSK-UHFFFAOYSA-N
XLogP3.61
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(aminomethyl)phenyl]-2-(6-methyl-1,3-benzothiazol-2-yl)ethanone
CID 149165777
2-(1,3-benzothiazol-2-yl)-1-(2,4,6-trimethylphenyl)ethanone
CID 28934993
2-(1,3-benzothiazol-2-ylmethoxy)-5-methylbenzoic acid
CID 60652782
N-(1,3-benzothiazol-2-ylmethyl)-2-hydroxy-4-methylbenzamide
CID 31100846
1-(3-amino-4-chlorophenyl)-2-(1,3-benzothiazol-2-yl)ethanone
CID 116552292
1-[5-(aminomethyl)furan-2-yl]-2-(1,3-benzothiazol-2-yl)ethanone
CID 116590110
2-(1,3-benzothiazol-2-yl)-1-(2-methyl-4-pyridinyl)ethanone
CID 106754722
1,3-benzothiazol-2-ylmethyl 2-hydroxy-4-methylbenzoate
CID 2611498
1-(2-amino-5-methylphenyl)-2-naphthalen-1-ylethanone
CID 116581294
N-(1,3-benzothiazol-2-ylmethyl)-1-(2,5-dimethylphenyl)methanamine
CID 60669491
2-(1,3-benzothiazol-2-yl)-1-(4-fluoro-3-methylphenyl)ethanone
CID 63213569
ethyl 2-(5-methyl-1,3-benzothiazol-2-yl)acetate
CID 79022075

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-5-methylphenyl)-2-(1,3-benzothiazol-2-yl)ethanone?
The IUPAC name of 1-(2-amino-5-methylphenyl)-2-(1,3-benzothiazol-2-yl)ethanone (CID 116581404) is 1-(2-amino-5-methylphenyl)-2-(1,3-benzothiazol-2-yl)ethanone.
What is the SMILES notation for 1-(2-amino-5-methylphenyl)-2-(1,3-benzothiazol-2-yl)ethanone?
The canonical SMILES for 1-(2-amino-5-methylphenyl)-2-(1,3-benzothiazol-2-yl)ethanone is Cc1ccc(N)c(C(=O)Cc2nc3ccccc3s2)c1.
What is the InChIKey of 1-(2-amino-5-methylphenyl)-2-(1,3-benzothiazol-2-yl)ethanone?
The InChIKey is DMHZEXWKOLFNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2OS/c1-10-6-7-12(17)11(8-10)14(19)9-16-18-13-4-2-3-5-15(13)20-16/h2-8H,9,17H2,1H3.
What are the key properties of 1-(2-amino-5-methylphenyl)-2-(1,3-benzothiazol-2-yl)ethanone?
1-(2-amino-5-methylphenyl)-2-(1,3-benzothiazol-2-yl)ethanone has a molecular weight of 282.37 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-5-methylphenyl)-2-(1,3-benzothiazol-2-yl)ethanone is sourced from PubChem (CID 116581404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).