1,3-benzothiazol-2-yl-(2-methylphenyl)methanone

C15H11NOS — CID 851791

IUPAC1,3-benzothiazol-2-yl-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)c1nc2ccccc2s1
InChIInChI=1S/C15H11NOS/c1-10-6-2-3-7-11(10)14(17)15-16-12-8-4-5-9-13(12)18-15/h2-9H,1H3
InChIKeyWCMFPOIPJJKJDK-UHFFFAOYSA-N
MW253.33 g/mol
LogP3.84
Rot. Bonds2

About 1,3-benzothiazol-2-yl-(2-methylphenyl)methanone

1,3-benzothiazol-2-yl-(2-methylphenyl)methanone (PubChem CID 851791) has the molecular formula C15H11NOS and a molecular weight of 253.33 g/mol. Its IUPAC name is 1,3-benzothiazol-2-yl-(2-methylphenyl)methanone.

Molecular Properties

Compound Name1,3-benzothiazol-2-yl-(2-methylphenyl)methanone
PubChem CID851791
Molecular FormulaC15H11NOS
Molecular Weight253.33 g/mol
Exact Mass253.06
IUPAC Name1,3-benzothiazol-2-yl-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)c1nc2ccccc2s1
InChIInChI=1S/C15H11NOS/c1-10-6-2-3-7-11(10)14(17)15-16-12-8-4-5-9-13(12)18-15/h2-9H,1H3
InChIKeyWCMFPOIPJJKJDK-UHFFFAOYSA-N
XLogP3.84
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,3-Benzothiazol-2-yl)-1-phenylethan-1-one
CID 2435387
2-(1,3-Benzothiazol-2-yl)benzoic acid
CID 242620
2-(Benzothiazol-2-ylsulfanyl)-1-phenyl-ethanone
CID 264060
2-Benzoylbenzothiazole
CID 318178
2-Methyl-benzothiazole-6-carboxylic acid (4-acetyl-phenyl)-amide
CID 1085966
2-(1,3-benzothiazol-2-yl)-N-tert-butylbenzamide
CID 2078423
N-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-N-methylbenzamide
CID 8085236
2-Methyl-3-(2-oxo-2-phenylethyl)-1,3-benzothiazol-3-ium
CID 12539171
N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-fluoro-N-methylbenzamide
CID 16316743
N-[1-(1,3-benzothiazol-2-yl)ethyl]-2,4-difluoro-N-methylbenzamide
CID 16320216
4-(1,3-Benzothiazol-2-ylsulfanylmethyl)benzamide
CID 17448916
1-(2-Methyl-6-benzothiazolyl)-3-(N-benzyl-4-piperidinyl)propan-1-one
CID 192441

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-yl-(2-methylphenyl)methanone?
The IUPAC name of 1,3-benzothiazol-2-yl-(2-methylphenyl)methanone (CID 851791) is 1,3-benzothiazol-2-yl-(2-methylphenyl)methanone.
What is the SMILES notation for 1,3-benzothiazol-2-yl-(2-methylphenyl)methanone?
The canonical SMILES for 1,3-benzothiazol-2-yl-(2-methylphenyl)methanone is Cc1ccccc1C(=O)c1nc2ccccc2s1.
What is the InChIKey of 1,3-benzothiazol-2-yl-(2-methylphenyl)methanone?
The InChIKey is WCMFPOIPJJKJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NOS/c1-10-6-2-3-7-11(10)14(17)15-16-12-8-4-5-9-13(12)18-15/h2-9H,1H3.
What are the key properties of 1,3-benzothiazol-2-yl-(2-methylphenyl)methanone?
1,3-benzothiazol-2-yl-(2-methylphenyl)methanone has a molecular weight of 253.33 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-yl-(2-methylphenyl)methanone is sourced from PubChem (CID 851791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).