2-(2-imino-1,3-benzothiazol-3-yl)-1-(4-methylphenyl)ethanone

C16H14N2OS — CID 2313020

IUPAC2-(2-imino-1,3-benzothiazol-3-yl)-1-(4-methylphenyl)ethanone
SMILES[H]/N=c1\sc2ccccc2n1CC(=O)c1ccc(C)cc1
InChIInChI=1S/C16H14N2OS/c1-11-6-8-12(9-7-11)14(19)10-18-13-4-2-3-5-15(13)20-16(18)17/h2-9,17H,10H2,1H3/b17-16-
InChIKeyQCPZLLWTZSBQAV-MSUUIHNZSA-N
MW282.37 g/mol
LogP3.37
Rot. Bonds3

About 2-(2-imino-1,3-benzothiazol-3-yl)-1-(4-methylphenyl)ethanone

2-(2-imino-1,3-benzothiazol-3-yl)-1-(4-methylphenyl)ethanone (PubChem CID 2313020) has the molecular formula C16H14N2OS and a molecular weight of 282.37 g/mol. Its IUPAC name is 2-(2-imino-1,3-benzothiazol-3-yl)-1-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-(2-imino-1,3-benzothiazol-3-yl)-1-(4-methylphenyl)ethanone
PubChem CID2313020
Molecular FormulaC16H14N2OS
Molecular Weight282.37 g/mol
Exact Mass282.08
IUPAC Name2-(2-imino-1,3-benzothiazol-3-yl)-1-(4-methylphenyl)ethanone
SMILES[H]/N=c1\sc2ccccc2n1CC(=O)c1ccc(C)cc1
InChIInChI=1S/C16H14N2OS/c1-11-6-8-12(9-7-11)14(19)10-18-13-4-2-3-5-15(13)20-16(18)17/h2-9,17H,10H2,1H3/b17-16-
InChIKeyQCPZLLWTZSBQAV-MSUUIHNZSA-N
XLogP3.37
TPSA45.85 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 ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-imino-1,3-benzothiazol-3-yl)-1-(4-methylphenyl)ethanone?
The IUPAC name of 2-(2-imino-1,3-benzothiazol-3-yl)-1-(4-methylphenyl)ethanone (CID 2313020) is 2-(2-imino-1,3-benzothiazol-3-yl)-1-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-(2-imino-1,3-benzothiazol-3-yl)-1-(4-methylphenyl)ethanone?
The canonical SMILES for 2-(2-imino-1,3-benzothiazol-3-yl)-1-(4-methylphenyl)ethanone is [H]/N=c1\sc2ccccc2n1CC(=O)c1ccc(C)cc1.
What is the InChIKey of 2-(2-imino-1,3-benzothiazol-3-yl)-1-(4-methylphenyl)ethanone?
The InChIKey is QCPZLLWTZSBQAV-MSUUIHNZSA-N. The full InChI is InChI=1S/C16H14N2OS/c1-11-6-8-12(9-7-11)14(19)10-18-13-4-2-3-5-15(13)20-16(18)17/h2-9,17H,10H2,1H3/b17-16-.
What are the key properties of 2-(2-imino-1,3-benzothiazol-3-yl)-1-(4-methylphenyl)ethanone?
2-(2-imino-1,3-benzothiazol-3-yl)-1-(4-methylphenyl)ethanone has a molecular weight of 282.37 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-imino-1,3-benzothiazol-3-yl)-1-(4-methylphenyl)ethanone is sourced from PubChem (CID 2313020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).