2-(2-chlorophenyl)-4-(4-methylsulfanylphenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole

C23H18ClNO2S3 — CID 54183581

IUPAC2-(2-chlorophenyl)-4-(4-methylsulfanylphenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole
SMILESCSc1ccc(-c2nc(-c3ccccc3Cl)sc2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C23H18ClNO2S3/c1-28-17-11-7-15(8-12-17)21-22(16-9-13-18(14-10-16)30(2,26)27)29-23(25-21)19-5-3-4-6-20(19)24/h3-14H,1-2H3
InChIKeyPDODTBWKXRJSRC-UHFFFAOYSA-N
MW472.06 g/mol
LogP6.92
Rot. Bonds5

About 2-(2-chlorophenyl)-4-(4-methylsulfanylphenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole

2-(2-chlorophenyl)-4-(4-methylsulfanylphenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole (PubChem CID 54183581) has the molecular formula C23H18ClNO2S3 and a molecular weight of 472.06 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-4-(4-methylsulfanylphenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-(2-chlorophenyl)-4-(4-methylsulfanylphenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole
PubChem CID54183581
Molecular FormulaC23H18ClNO2S3
Molecular Weight472.06 g/mol
Exact Mass471.02
IUPAC Name2-(2-chlorophenyl)-4-(4-methylsulfanylphenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole
SMILESCSc1ccc(-c2nc(-c3ccccc3Cl)sc2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C23H18ClNO2S3/c1-28-17-11-7-15(8-12-17)21-22(16-9-13-18(14-10-16)30(2,26)27)29-23(25-21)19-5-3-4-6-20(19)24/h3-14H,1-2H3
InChIKeyPDODTBWKXRJSRC-UHFFFAOYSA-N
XLogP6.92
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.06
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-4-(4-methylsulfanylphenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole?
The IUPAC name of 2-(2-chlorophenyl)-4-(4-methylsulfanylphenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole (CID 54183581) is 2-(2-chlorophenyl)-4-(4-methylsulfanylphenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole.
What is the SMILES notation for 2-(2-chlorophenyl)-4-(4-methylsulfanylphenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole?
The canonical SMILES for 2-(2-chlorophenyl)-4-(4-methylsulfanylphenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole is CSc1ccc(-c2nc(-c3ccccc3Cl)sc2-c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of 2-(2-chlorophenyl)-4-(4-methylsulfanylphenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole?
The InChIKey is PDODTBWKXRJSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClNO2S3/c1-28-17-11-7-15(8-12-17)21-22(16-9-13-18(14-10-16)30(2,26)27)29-23(25-21)19-5-3-4-6-20(19)24/h3-14H,1-2H3.
What are the key properties of 2-(2-chlorophenyl)-4-(4-methylsulfanylphenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole?
2-(2-chlorophenyl)-4-(4-methylsulfanylphenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole has a molecular weight of 472.06 g/mol, XLogP of 6.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-4-(4-methylsulfanylphenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole is sourced from PubChem (CID 54183581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).