2-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(4-methylphenyl)ethanone

C22H17NOS — CID 148599275

IUPAC2-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)Cc2cccc(-c3nc4ccccc4s3)c2)cc1
InChIInChI=1S/C22H17NOS/c1-15-9-11-17(12-10-15)20(24)14-16-5-4-6-18(13-16)22-23-19-7-2-3-8-21(19)25-22/h2-13H,14H2,1H3
InChIKeyNCEVCXMBUUQMHK-UHFFFAOYSA-N
MW343.45 g/mol
LogP5.70
Rot. Bonds4

About 2-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(4-methylphenyl)ethanone

2-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(4-methylphenyl)ethanone (PubChem CID 148599275) has the molecular formula C22H17NOS and a molecular weight of 343.45 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(4-methylphenyl)ethanone
PubChem CID148599275
Molecular FormulaC22H17NOS
Molecular Weight343.45 g/mol
Exact Mass343.10
IUPAC Name2-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)Cc2cccc(-c3nc4ccccc4s3)c2)cc1
InChIInChI=1S/C22H17NOS/c1-15-9-11-17(12-10-15)20(24)14-16-5-4-6-18(13-16)22-23-19-7-2-3-8-21(19)25-22/h2-13H,14H2,1H3
InChIKeyNCEVCXMBUUQMHK-UHFFFAOYSA-N
XLogP5.70
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.45
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(1,3-benzothiazol-2-yl)phenyl]ethanone
CID 11821106
4-(1,3-benzothiazol-2-yl)benzamide
CID 28689293
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3-methylbenzamide
CID 3439806
2-[3-(1,3-benzothiazol-2-yl)anilino]-1-(4-methoxyphenyl)ethanone
CID 110825743
2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
CID 58143714
N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-methylbenzamide
CID 780722
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-methylphenyl)sulfanylacetamide
CID 3454814
2-[2-(4-methylphenyl)-1,3-benzothiazol-6-yl]acetic acid
CID 39105357
2-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)ethanone
CID 157105771
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(3-methoxyphenyl)acetamide
CID 16911452
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-ethylbenzamide
CID 46502801
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(2,4-dimethylphenyl)urea
CID 46381150

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(4-methylphenyl)ethanone?
The IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(4-methylphenyl)ethanone (CID 148599275) is 2-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(4-methylphenyl)ethanone?
The canonical SMILES for 2-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(4-methylphenyl)ethanone is Cc1ccc(C(=O)Cc2cccc(-c3nc4ccccc4s3)c2)cc1.
What is the InChIKey of 2-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(4-methylphenyl)ethanone?
The InChIKey is NCEVCXMBUUQMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NOS/c1-15-9-11-17(12-10-15)20(24)14-16-5-4-6-18(13-16)22-23-19-7-2-3-8-21(19)25-22/h2-13H,14H2,1H3.
What are the key properties of 2-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(4-methylphenyl)ethanone?
2-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(4-methylphenyl)ethanone has a molecular weight of 343.45 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(4-methylphenyl)ethanone is sourced from PubChem (CID 148599275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).