3-(1,3-benzothiazol-2-yl)-1-[(4-methylphenyl)methyl]pyridin-2-one

C20H16N2OS — CID 1472015

IUPAC3-(1,3-benzothiazol-2-yl)-1-[(4-methylphenyl)methyl]pyridin-2-one
SMILESCc1ccc(Cn2cccc(-c3nc4ccccc4s3)c2=O)cc1
InChIInChI=1S/C20H16N2OS/c1-14-8-10-15(11-9-14)13-22-12-4-5-16(20(22)23)19-21-17-6-2-3-7-18(17)24-19/h2-12H,13H2,1H3
InChIKeyDCDKMESAFQTANT-UHFFFAOYSA-N
MW332.43 g/mol
LogP4.48
Rot. Bonds3

About 3-(1,3-benzothiazol-2-yl)-1-[(4-methylphenyl)methyl]pyridin-2-one

3-(1,3-benzothiazol-2-yl)-1-[(4-methylphenyl)methyl]pyridin-2-one (PubChem CID 1472015) has the molecular formula C20H16N2OS and a molecular weight of 332.43 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-1-[(4-methylphenyl)methyl]pyridin-2-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-1-[(4-methylphenyl)methyl]pyridin-2-one
PubChem CID1472015
Molecular FormulaC20H16N2OS
Molecular Weight332.43 g/mol
Exact Mass332.10
IUPAC Name3-(1,3-benzothiazol-2-yl)-1-[(4-methylphenyl)methyl]pyridin-2-one
SMILESCc1ccc(Cn2cccc(-c3nc4ccccc4s3)c2=O)cc1
InChIInChI=1S/C20H16N2OS/c1-14-8-10-15(11-9-14)13-22-12-4-5-16(20(22)23)19-21-17-6-2-3-7-18(17)24-19/h2-12H,13H2,1H3
InChIKeyDCDKMESAFQTANT-UHFFFAOYSA-N
XLogP4.48
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-1-[(4-methylphenyl)methyl]pyridin-2-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-1-[(4-methylphenyl)methyl]pyridin-2-one (CID 1472015) is 3-(1,3-benzothiazol-2-yl)-1-[(4-methylphenyl)methyl]pyridin-2-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-1-[(4-methylphenyl)methyl]pyridin-2-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-1-[(4-methylphenyl)methyl]pyridin-2-one is Cc1ccc(Cn2cccc(-c3nc4ccccc4s3)c2=O)cc1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-1-[(4-methylphenyl)methyl]pyridin-2-one?
The InChIKey is DCDKMESAFQTANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2OS/c1-14-8-10-15(11-9-14)13-22-12-4-5-16(20(22)23)19-21-17-6-2-3-7-18(17)24-19/h2-12H,13H2,1H3.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-1-[(4-methylphenyl)methyl]pyridin-2-one?
3-(1,3-benzothiazol-2-yl)-1-[(4-methylphenyl)methyl]pyridin-2-one has a molecular weight of 332.43 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-1-[(4-methylphenyl)methyl]pyridin-2-one is sourced from PubChem (CID 1472015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).