2-[1-(2,4-dimethylphenyl)ethyl]-1,3-benzothiazole

C17H17NS — CID 52942774

IUPAC2-[1-(2,4-dimethylphenyl)ethyl]-1,3-benzothiazole
SMILESCc1ccc(C(C)c2nc3ccccc3s2)c(C)c1
InChIInChI=1S/C17H17NS/c1-11-8-9-14(12(2)10-11)13(3)17-18-15-6-4-5-7-16(15)19-17/h4-10,13H,1-3H3
InChIKeyKDVGSNNINKOFHY-UHFFFAOYSA-N
MW267.40 g/mol
LogP5.06
Rot. Bonds2

About 2-[1-(2,4-dimethylphenyl)ethyl]-1,3-benzothiazole

2-[1-(2,4-dimethylphenyl)ethyl]-1,3-benzothiazole (PubChem CID 52942774) has the molecular formula C17H17NS and a molecular weight of 267.40 g/mol. Its IUPAC name is 2-[1-(2,4-dimethylphenyl)ethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1-(2,4-dimethylphenyl)ethyl]-1,3-benzothiazole
PubChem CID52942774
Molecular FormulaC17H17NS
Molecular Weight267.40 g/mol
Exact Mass267.11
IUPAC Name2-[1-(2,4-dimethylphenyl)ethyl]-1,3-benzothiazole
SMILESCc1ccc(C(C)c2nc3ccccc3s2)c(C)c1
InChIInChI=1S/C17H17NS/c1-11-8-9-14(12(2)10-11)13(3)17-18-15-6-4-5-7-16(15)19-17/h4-10,13H,1-3H3
InChIKeyKDVGSNNINKOFHY-UHFFFAOYSA-N
XLogP5.06
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500267.40
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dimethylphenyl)ethyl]-1,3-benzothiazole?
The IUPAC name of 2-[1-(2,4-dimethylphenyl)ethyl]-1,3-benzothiazole (CID 52942774) is 2-[1-(2,4-dimethylphenyl)ethyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[1-(2,4-dimethylphenyl)ethyl]-1,3-benzothiazole?
The canonical SMILES for 2-[1-(2,4-dimethylphenyl)ethyl]-1,3-benzothiazole is Cc1ccc(C(C)c2nc3ccccc3s2)c(C)c1.
What is the InChIKey of 2-[1-(2,4-dimethylphenyl)ethyl]-1,3-benzothiazole?
The InChIKey is KDVGSNNINKOFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NS/c1-11-8-9-14(12(2)10-11)13(3)17-18-15-6-4-5-7-16(15)19-17/h4-10,13H,1-3H3.
What are the key properties of 2-[1-(2,4-dimethylphenyl)ethyl]-1,3-benzothiazole?
2-[1-(2,4-dimethylphenyl)ethyl]-1,3-benzothiazole has a molecular weight of 267.40 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-dimethylphenyl)ethyl]-1,3-benzothiazole is sourced from PubChem (CID 52942774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).