4-(4-chlorophenyl)-2,5-dimethyl-1,3-benzothiazole

C15H12ClNS — CID 174756251

IUPAC4-(4-chlorophenyl)-2,5-dimethyl-1,3-benzothiazole
SMILESCc1nc2c(-c3ccc(Cl)cc3)c(C)ccc2s1
InChIInChI=1S/C15H12ClNS/c1-9-3-8-13-15(17-10(2)18-13)14(9)11-4-6-12(16)7-5-11/h3-8H,1-2H3
InChIKeyCQLKGICQOFJZSI-UHFFFAOYSA-N
MW273.79 g/mol
LogP5.23
Rot. Bonds1

About 4-(4-chlorophenyl)-2,5-dimethyl-1,3-benzothiazole

4-(4-chlorophenyl)-2,5-dimethyl-1,3-benzothiazole (PubChem CID 174756251) has the molecular formula C15H12ClNS and a molecular weight of 273.79 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2,5-dimethyl-1,3-benzothiazole.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2,5-dimethyl-1,3-benzothiazole
PubChem CID174756251
Molecular FormulaC15H12ClNS
Molecular Weight273.79 g/mol
Exact Mass273.04
IUPAC Name4-(4-chlorophenyl)-2,5-dimethyl-1,3-benzothiazole
SMILESCc1nc2c(-c3ccc(Cl)cc3)c(C)ccc2s1
InChIInChI=1S/C15H12ClNS/c1-9-3-8-13-15(17-10(2)18-13)14(9)11-4-6-12(16)7-5-11/h3-8H,1-2H3
InChIKeyCQLKGICQOFJZSI-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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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2,5-dimethyl-1,3-benzothiazole?
The IUPAC name of 4-(4-chlorophenyl)-2,5-dimethyl-1,3-benzothiazole (CID 174756251) is 4-(4-chlorophenyl)-2,5-dimethyl-1,3-benzothiazole.
What is the SMILES notation for 4-(4-chlorophenyl)-2,5-dimethyl-1,3-benzothiazole?
The canonical SMILES for 4-(4-chlorophenyl)-2,5-dimethyl-1,3-benzothiazole is Cc1nc2c(-c3ccc(Cl)cc3)c(C)ccc2s1.
What is the InChIKey of 4-(4-chlorophenyl)-2,5-dimethyl-1,3-benzothiazole?
The InChIKey is CQLKGICQOFJZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNS/c1-9-3-8-13-15(17-10(2)18-13)14(9)11-4-6-12(16)7-5-11/h3-8H,1-2H3.
What are the key properties of 4-(4-chlorophenyl)-2,5-dimethyl-1,3-benzothiazole?
4-(4-chlorophenyl)-2,5-dimethyl-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-(4-chlorophenyl)-2,5-dimethyl-1,3-benzothiazole is sourced from PubChem (CID 174756251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).