1-[2-(aminomethyl)phenyl]-2-(6-methyl-1,3-benzothiazol-2-yl)ethanone

C17H16N2OS — CID 149165777

IUPAC1-[2-(aminomethyl)phenyl]-2-(6-methyl-1,3-benzothiazol-2-yl)ethanone
SMILESCc1ccc2nc(CC(=O)c3ccccc3CN)sc2c1
InChIInChI=1S/C17H16N2OS/c1-11-6-7-14-16(8-11)21-17(19-14)9-15(20)13-5-3-2-4-12(13)10-18/h2-8H,9-10,18H2,1H3
InChIKeyWYBPITNOEHYQHZ-UHFFFAOYSA-N
MW296.40 g/mol
LogP3.49
Rot. Bonds4

About 1-[2-(aminomethyl)phenyl]-2-(6-methyl-1,3-benzothiazol-2-yl)ethanone

1-[2-(aminomethyl)phenyl]-2-(6-methyl-1,3-benzothiazol-2-yl)ethanone (PubChem CID 149165777) has the molecular formula C17H16N2OS and a molecular weight of 296.40 g/mol. Its IUPAC name is 1-[2-(aminomethyl)phenyl]-2-(6-methyl-1,3-benzothiazol-2-yl)ethanone.

Molecular Properties

Compound Name1-[2-(aminomethyl)phenyl]-2-(6-methyl-1,3-benzothiazol-2-yl)ethanone
PubChem CID149165777
Molecular FormulaC17H16N2OS
Molecular Weight296.40 g/mol
Exact Mass296.10
IUPAC Name1-[2-(aminomethyl)phenyl]-2-(6-methyl-1,3-benzothiazol-2-yl)ethanone
SMILESCc1ccc2nc(CC(=O)c3ccccc3CN)sc2c1
InChIInChI=1S/C17H16N2OS/c1-11-6-7-14-16(8-11)21-17(19-14)9-15(20)13-5-3-2-4-12(13)10-18/h2-8H,9-10,18H2,1H3
InChIKeyWYBPITNOEHYQHZ-UHFFFAOYSA-N
XLogP3.49
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-amino-5-methylphenyl)-2-(1,3-benzothiazol-2-yl)ethanone
CID 116581404
1-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylpropan-2-one
CID 159883027
2-(1,3-benzothiazol-2-yl)-1-(2,4,6-trimethylphenyl)ethanone
CID 28934993
2-[2-[(2-aminoacetyl)amino]ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 134236054
2-ethyl-6-methyl-1,3-benzothiazole
CID 22899424
(6-methyl-1,3-benzothiazol-2-yl)methanethiol
CID 137419548
ethyl 2-(5-methyl-1,3-benzothiazol-2-yl)acetate
CID 79022075
3-(1,3-benzothiazol-2-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 24535645
2-methyl-1-(6-methyl-1,3-benzothiazol-2-yl)propan-2-amine
CID 79142285
(2S)-2-amino-N-[3-(6-methyl-1,3-benzothiazol-2-yl)-2-oxopropyl]-3-phenylmethoxypropanamide
CID 160534786
(5-methyl-1,3-benzothiazol-2-yl)methanamine;dihydrochloride
CID 126806025
2-(aminomethyl)-4,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)pentanamide
CID 107470948

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)phenyl]-2-(6-methyl-1,3-benzothiazol-2-yl)ethanone?
The IUPAC name of 1-[2-(aminomethyl)phenyl]-2-(6-methyl-1,3-benzothiazol-2-yl)ethanone (CID 149165777) is 1-[2-(aminomethyl)phenyl]-2-(6-methyl-1,3-benzothiazol-2-yl)ethanone.
What is the SMILES notation for 1-[2-(aminomethyl)phenyl]-2-(6-methyl-1,3-benzothiazol-2-yl)ethanone?
The canonical SMILES for 1-[2-(aminomethyl)phenyl]-2-(6-methyl-1,3-benzothiazol-2-yl)ethanone is Cc1ccc2nc(CC(=O)c3ccccc3CN)sc2c1.
What is the InChIKey of 1-[2-(aminomethyl)phenyl]-2-(6-methyl-1,3-benzothiazol-2-yl)ethanone?
The InChIKey is WYBPITNOEHYQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS/c1-11-6-7-14-16(8-11)21-17(19-14)9-15(20)13-5-3-2-4-12(13)10-18/h2-8H,9-10,18H2,1H3.
What are the key properties of 1-[2-(aminomethyl)phenyl]-2-(6-methyl-1,3-benzothiazol-2-yl)ethanone?
1-[2-(aminomethyl)phenyl]-2-(6-methyl-1,3-benzothiazol-2-yl)ethanone has a molecular weight of 296.40 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)phenyl]-2-(6-methyl-1,3-benzothiazol-2-yl)ethanone is sourced from PubChem (CID 149165777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).