2-(2-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole

C14H15NS — CID 82081689

IUPAC2-(2-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole
SMILESCc1ccccc1-c1nc2c(s1)CCCC2
InChIInChI=1S/C14H15NS/c1-10-6-2-3-7-11(10)14-15-12-8-4-5-9-13(12)16-14/h2-3,6-7H,4-5,8-9H2,1H3
InChIKeyCQQALYATGJJEHR-UHFFFAOYSA-N
MW229.35 g/mol
LogP4.00
Rot. Bonds1

About 2-(2-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole

2-(2-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole (PubChem CID 82081689) has the molecular formula C14H15NS and a molecular weight of 229.35 g/mol. Its IUPAC name is 2-(2-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole.

Molecular Properties

Compound Name2-(2-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole
PubChem CID82081689
Molecular FormulaC14H15NS
Molecular Weight229.35 g/mol
Exact Mass229.09
IUPAC Name2-(2-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole
SMILESCc1ccccc1-c1nc2c(s1)CCCC2
InChIInChI=1S/C14H15NS/c1-10-6-2-3-7-11(10)14-15-12-8-4-5-9-13(12)16-14/h2-3,6-7H,4-5,8-9H2,1H3
InChIKeyCQQALYATGJJEHR-UHFFFAOYSA-N
XLogP4.00
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.35
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole?
The IUPAC name of 2-(2-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole (CID 82081689) is 2-(2-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole.
What is the SMILES notation for 2-(2-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole?
The canonical SMILES for 2-(2-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole is Cc1ccccc1-c1nc2c(s1)CCCC2.
What is the InChIKey of 2-(2-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole?
The InChIKey is CQQALYATGJJEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NS/c1-10-6-2-3-7-11(10)14-15-12-8-4-5-9-13(12)16-14/h2-3,6-7H,4-5,8-9H2,1H3.
What are the key properties of 2-(2-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole?
2-(2-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole has a molecular weight of 229.35 g/mol, XLogP of 4.00, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole is sourced from PubChem (CID 82081689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).