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

C17H15NS — CID 52943904

IUPAC2-[1-(2,4-dimethylphenyl)ethenyl]-1,3-benzothiazole
SMILESC=C(c1nc2ccccc2s1)c1ccc(C)cc1C
InChIInChI=1S/C17H15NS/c1-11-8-9-14(12(2)10-11)13(3)17-18-15-6-4-5-7-16(15)19-17/h4-10H,3H2,1-2H3
InChIKeyXZPFZFAIJLHTDB-UHFFFAOYSA-N
MW265.38 g/mol
LogP4.97
Rot. Bonds2

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

2-[1-(2,4-dimethylphenyl)ethenyl]-1,3-benzothiazole (PubChem CID 52943904) has the molecular formula C17H15NS and a molecular weight of 265.38 g/mol. Its IUPAC name is 2-[1-(2,4-dimethylphenyl)ethenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1-(2,4-dimethylphenyl)ethenyl]-1,3-benzothiazole
PubChem CID52943904
Molecular FormulaC17H15NS
Molecular Weight265.38 g/mol
Exact Mass265.09
IUPAC Name2-[1-(2,4-dimethylphenyl)ethenyl]-1,3-benzothiazole
SMILESC=C(c1nc2ccccc2s1)c1ccc(C)cc1C
InChIInChI=1S/C17H15NS/c1-11-8-9-14(12(2)10-11)13(3)17-18-15-6-4-5-7-16(15)19-17/h4-10H,3H2,1-2H3
InChIKeyXZPFZFAIJLHTDB-UHFFFAOYSA-N
XLogP4.97
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 54.97
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)ethenyl]-1,3-benzothiazole?
The IUPAC name of 2-[1-(2,4-dimethylphenyl)ethenyl]-1,3-benzothiazole (CID 52943904) is 2-[1-(2,4-dimethylphenyl)ethenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[1-(2,4-dimethylphenyl)ethenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[1-(2,4-dimethylphenyl)ethenyl]-1,3-benzothiazole is C=C(c1nc2ccccc2s1)c1ccc(C)cc1C.
What is the InChIKey of 2-[1-(2,4-dimethylphenyl)ethenyl]-1,3-benzothiazole?
The InChIKey is XZPFZFAIJLHTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NS/c1-11-8-9-14(12(2)10-11)13(3)17-18-15-6-4-5-7-16(15)19-17/h4-10H,3H2,1-2H3.
What are the key properties of 2-[1-(2,4-dimethylphenyl)ethenyl]-1,3-benzothiazole?
2-[1-(2,4-dimethylphenyl)ethenyl]-1,3-benzothiazole has a molecular weight of 265.38 g/mol, XLogP of 4.97, 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)ethenyl]-1,3-benzothiazole is sourced from PubChem (CID 52943904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).