2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methylphenyl)ethanone

C16H13NOS2 — CID 576793

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)CSc2nc3ccccc3s2)cc1
InChIInChI=1S/C16H13NOS2/c1-11-6-8-12(9-7-11)14(18)10-19-16-17-13-4-2-3-5-15(13)20-16/h2-9H,10H2,1H3
InChIKeyQNOVHTCEUMTCDF-UHFFFAOYSA-N
MW299.42 g/mol
LogP4.58
Rot. Bonds4

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

2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methylphenyl)ethanone (PubChem CID 576793) has the molecular formula C16H13NOS2 and a molecular weight of 299.42 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methylphenyl)ethanone
PubChem CID576793
Molecular FormulaC16H13NOS2
Molecular Weight299.42 g/mol
Exact Mass299.04
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)CSc2nc3ccccc3s2)cc1
InChIInChI=1S/C16H13NOS2/c1-11-6-8-12(9-7-11)14(18)10-19-16-17-13-4-2-3-5-15(13)20-16/h2-9H,10H2,1H3
InChIKeyQNOVHTCEUMTCDF-UHFFFAOYSA-N
XLogP4.58
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methylphenyl)ethanone?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methylphenyl)ethanone (CID 576793) is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methylphenyl)ethanone?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methylphenyl)ethanone is Cc1ccc(C(=O)CSc2nc3ccccc3s2)cc1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methylphenyl)ethanone?
The InChIKey is QNOVHTCEUMTCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NOS2/c1-11-6-8-12(9-7-11)14(18)10-19-16-17-13-4-2-3-5-15(13)20-16/h2-9H,10H2,1H3.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methylphenyl)ethanone?
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methylphenyl)ethanone has a molecular weight of 299.42 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methylphenyl)ethanone is sourced from PubChem (CID 576793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).