4-(4-chlorophenyl)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-5-methyl-1,3-thiazole

C21H17ClN2S2 — CID 20944731

IUPAC4-(4-chlorophenyl)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-5-methyl-1,3-thiazole
SMILESCc1ccc(-c2csc(-c3nc(-c4ccc(Cl)cc4)c(C)s3)n2)c(C)c1
InChIInChI=1S/C21H17ClN2S2/c1-12-4-9-17(13(2)10-12)18-11-25-20(23-18)21-24-19(14(3)26-21)15-5-7-16(22)8-6-15/h4-11H,1-3H3
InChIKeyUOKLUYKZXVJLMG-UHFFFAOYSA-N
MW396.97 g/mol
LogP7.18
Rot. Bonds3

About 4-(4-chlorophenyl)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-5-methyl-1,3-thiazole

4-(4-chlorophenyl)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-5-methyl-1,3-thiazole (PubChem CID 20944731) has the molecular formula C21H17ClN2S2 and a molecular weight of 396.97 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-5-methyl-1,3-thiazole.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-5-methyl-1,3-thiazole
PubChem CID20944731
Molecular FormulaC21H17ClN2S2
Molecular Weight396.97 g/mol
Exact Mass396.05
IUPAC Name4-(4-chlorophenyl)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-5-methyl-1,3-thiazole
SMILESCc1ccc(-c2csc(-c3nc(-c4ccc(Cl)cc4)c(C)s3)n2)c(C)c1
InChIInChI=1S/C21H17ClN2S2/c1-12-4-9-17(13(2)10-12)18-11-25-20(23-18)21-24-19(14(3)26-21)15-5-7-16(22)8-6-15/h4-11H,1-3H3
InChIKeyUOKLUYKZXVJLMG-UHFFFAOYSA-N
XLogP7.18
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.97
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-5-methyl-1,3-thiazole?
The IUPAC name of 4-(4-chlorophenyl)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-5-methyl-1,3-thiazole (CID 20944731) is 4-(4-chlorophenyl)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-5-methyl-1,3-thiazole.
What is the SMILES notation for 4-(4-chlorophenyl)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-5-methyl-1,3-thiazole?
The canonical SMILES for 4-(4-chlorophenyl)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-5-methyl-1,3-thiazole is Cc1ccc(-c2csc(-c3nc(-c4ccc(Cl)cc4)c(C)s3)n2)c(C)c1.
What is the InChIKey of 4-(4-chlorophenyl)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-5-methyl-1,3-thiazole?
The InChIKey is UOKLUYKZXVJLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2S2/c1-12-4-9-17(13(2)10-12)18-11-25-20(23-18)21-24-19(14(3)26-21)15-5-7-16(22)8-6-15/h4-11H,1-3H3.
What are the key properties of 4-(4-chlorophenyl)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-5-methyl-1,3-thiazole?
4-(4-chlorophenyl)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-5-methyl-1,3-thiazole has a molecular weight of 396.97 g/mol, XLogP of 7.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-5-methyl-1,3-thiazole is sourced from PubChem (CID 20944731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).