4-chloro-2-(2,4-dimethylphenyl)-1,3-benzothiazole

C15H12ClNS — CID 95910467

IUPAC4-chloro-2-(2,4-dimethylphenyl)-1,3-benzothiazole
SMILESCc1ccc(-c2nc3c(Cl)cccc3s2)c(C)c1
InChIInChI=1S/C15H12ClNS/c1-9-6-7-11(10(2)8-9)15-17-14-12(16)4-3-5-13(14)18-15/h3-8H,1-2H3
InChIKeyWJBJXZSWHTUXEJ-UHFFFAOYSA-N
MW273.79 g/mol
LogP5.23
Rot. Bonds1

About 4-chloro-2-(2,4-dimethylphenyl)-1,3-benzothiazole

4-chloro-2-(2,4-dimethylphenyl)-1,3-benzothiazole (PubChem CID 95910467) has the molecular formula C15H12ClNS and a molecular weight of 273.79 g/mol. Its IUPAC name is 4-chloro-2-(2,4-dimethylphenyl)-1,3-benzothiazole.

Molecular Properties

Compound Name4-chloro-2-(2,4-dimethylphenyl)-1,3-benzothiazole
PubChem CID95910467
Molecular FormulaC15H12ClNS
Molecular Weight273.79 g/mol
Exact Mass273.04
IUPAC Name4-chloro-2-(2,4-dimethylphenyl)-1,3-benzothiazole
SMILESCc1ccc(-c2nc3c(Cl)cccc3s2)c(C)c1
InChIInChI=1S/C15H12ClNS/c1-9-6-7-11(10(2)8-9)15-17-14-12(16)4-3-5-13(14)18-15/h3-8H,1-2H3
InChIKeyWJBJXZSWHTUXEJ-UHFFFAOYSA-N
XLogP5.23
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.79
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-chloro-1,3-benzothiazol-2-yl)-2-methylaniline
CID 50850300
4-chloro-2-naphthalen-1-yl-1,3-benzothiazole
CID 50850248
2,4-dichloro-6-(4-chloro-1,3-benzothiazol-2-yl)aniline
CID 50850275
2,4-dibromo-6-(4-chloro-1,3-benzothiazol-2-yl)aniline
CID 50850276
4-chloro-2-(4-phenylphenyl)-1,3-benzothiazole
CID 50850199
2-(2-chloro-5-iodophenyl)-4,6-dimethyl-1,3-benzothiazole
CID 95909837
N-(4-chloro-1,3-benzothiazol-2-yl)-2,5-dimethylbenzamide
CID 3575126
4-chloro-2-(4-iodophenyl)-1,3-benzothiazole
CID 95910617
3-chloro-5-(2,4-dimethylphenyl)-1,2,4-thiadiazole
CID 102944087
N-(2,6-dichlorophenyl)-4-(2,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-amine
CID 126055034
3-methyl-4-(5-methyl-1,3-benzothiazol-2-yl)phenol
CID 136750938
2-(2,5-dimethylphenyl)-1,3-benzothiazole
CID 14365937

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2,4-dimethylphenyl)-1,3-benzothiazole?
The IUPAC name of 4-chloro-2-(2,4-dimethylphenyl)-1,3-benzothiazole (CID 95910467) is 4-chloro-2-(2,4-dimethylphenyl)-1,3-benzothiazole.
What is the SMILES notation for 4-chloro-2-(2,4-dimethylphenyl)-1,3-benzothiazole?
The canonical SMILES for 4-chloro-2-(2,4-dimethylphenyl)-1,3-benzothiazole is Cc1ccc(-c2nc3c(Cl)cccc3s2)c(C)c1.
What is the InChIKey of 4-chloro-2-(2,4-dimethylphenyl)-1,3-benzothiazole?
The InChIKey is WJBJXZSWHTUXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNS/c1-9-6-7-11(10(2)8-9)15-17-14-12(16)4-3-5-13(14)18-15/h3-8H,1-2H3.
What are the key properties of 4-chloro-2-(2,4-dimethylphenyl)-1,3-benzothiazole?
4-chloro-2-(2,4-dimethylphenyl)-1,3-benzothiazole has a molecular weight of 273.79 g/mol, XLogP of 5.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2,4-dimethylphenyl)-1,3-benzothiazole is sourced from PubChem (CID 95910467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).