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

C15H11NOS — CID 66836093

IUPAC1,3-benzothiazol-2-yl-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)c2nc3ccccc3s2)c1
InChIInChI=1S/C15H11NOS/c1-10-5-4-6-11(9-10)14(17)15-16-12-7-2-3-8-13(12)18-15/h2-9H,1H3
InChIKeySSCIRDTWAOHNEG-UHFFFAOYSA-N
MW253.33 g/mol
LogP3.84
Rot. Bonds2

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

1,3-benzothiazol-2-yl-(3-methylphenyl)methanone (PubChem CID 66836093) has the molecular formula C15H11NOS and a molecular weight of 253.33 g/mol. Its IUPAC name is 1,3-benzothiazol-2-yl-(3-methylphenyl)methanone.

Molecular Properties

Compound Name1,3-benzothiazol-2-yl-(3-methylphenyl)methanone
PubChem CID66836093
Molecular FormulaC15H11NOS
Molecular Weight253.33 g/mol
Exact Mass253.06
IUPAC Name1,3-benzothiazol-2-yl-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)c2nc3ccccc3s2)c1
InChIInChI=1S/C15H11NOS/c1-10-5-4-6-11(9-10)14(17)15-16-12-7-2-3-8-13(12)18-15/h2-9H,1H3
InChIKeySSCIRDTWAOHNEG-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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Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-yl-(3-methylphenyl)methanone?
The IUPAC name of 1,3-benzothiazol-2-yl-(3-methylphenyl)methanone (CID 66836093) is 1,3-benzothiazol-2-yl-(3-methylphenyl)methanone.
What is the SMILES notation for 1,3-benzothiazol-2-yl-(3-methylphenyl)methanone?
The canonical SMILES for 1,3-benzothiazol-2-yl-(3-methylphenyl)methanone is Cc1cccc(C(=O)c2nc3ccccc3s2)c1.
What is the InChIKey of 1,3-benzothiazol-2-yl-(3-methylphenyl)methanone?
The InChIKey is SSCIRDTWAOHNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NOS/c1-10-5-4-6-11(9-10)14(17)15-16-12-7-2-3-8-13(12)18-15/h2-9H,1H3.
What are the key properties of 1,3-benzothiazol-2-yl-(3-methylphenyl)methanone?
1,3-benzothiazol-2-yl-(3-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-(3-methylphenyl)methanone is sourced from PubChem (CID 66836093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).