3-(4-methylphenyl)-1,2-benzothiazole

C14H11NS — CID 12614608

IUPAC3-(4-methylphenyl)-1,2-benzothiazole
SMILESCc1ccc(-c2nsc3ccccc23)cc1
InChIInChI=1S/C14H11NS/c1-10-6-8-11(9-7-10)14-12-4-2-3-5-13(12)16-15-14/h2-9H,1H3
InChIKeyUKTBPPGWIBWGRH-UHFFFAOYSA-N
MW225.32 g/mol
LogP4.27
Rot. Bonds1

About 3-(4-methylphenyl)-1,2-benzothiazole

3-(4-methylphenyl)-1,2-benzothiazole (PubChem CID 12614608) has the molecular formula C14H11NS and a molecular weight of 225.32 g/mol. Its IUPAC name is 3-(4-methylphenyl)-1,2-benzothiazole.

Molecular Properties

Compound Name3-(4-methylphenyl)-1,2-benzothiazole
PubChem CID12614608
Molecular FormulaC14H11NS
Molecular Weight225.32 g/mol
Exact Mass225.06
IUPAC Name3-(4-methylphenyl)-1,2-benzothiazole
SMILESCc1ccc(-c2nsc3ccccc23)cc1
InChIInChI=1S/C14H11NS/c1-10-6-8-11(9-7-10)14-12-4-2-3-5-13(12)16-15-14/h2-9H,1H3
InChIKeyUKTBPPGWIBWGRH-UHFFFAOYSA-N
XLogP4.27
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.32
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-1,2-benzothiazole?
The IUPAC name of 3-(4-methylphenyl)-1,2-benzothiazole (CID 12614608) is 3-(4-methylphenyl)-1,2-benzothiazole.
What is the SMILES notation for 3-(4-methylphenyl)-1,2-benzothiazole?
The canonical SMILES for 3-(4-methylphenyl)-1,2-benzothiazole is Cc1ccc(-c2nsc3ccccc23)cc1.
What is the InChIKey of 3-(4-methylphenyl)-1,2-benzothiazole?
The InChIKey is UKTBPPGWIBWGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NS/c1-10-6-8-11(9-7-10)14-12-4-2-3-5-13(12)16-15-14/h2-9H,1H3.
What are the key properties of 3-(4-methylphenyl)-1,2-benzothiazole?
3-(4-methylphenyl)-1,2-benzothiazole has a molecular weight of 225.32 g/mol, XLogP of 4.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-1,2-benzothiazole is sourced from PubChem (CID 12614608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).