4-[3-chloro-5-methyl-4-(trifluoromethylsulfonylmethyl)phenyl]-2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazole

C21H20ClF3N2O2S2 — CID 147280373

IUPAC4-[3-chloro-5-methyl-4-(trifluoromethylsulfonylmethyl)phenyl]-2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazole
SMILESCc1cc(-c2csc(-c3ccnc(CC(C)C)c3)n2)cc(Cl)c1CS(=O)(=O)C(F)(F)F
InChIInChI=1S/C21H20ClF3N2O2S2/c1-12(2)6-16-8-14(4-5-26-16)20-27-19(10-30-20)15-7-13(3)17(18(22)9-15)11-31(28,29)21(23,24)25/h4-5,7-10,12H,6,11H2,1-3H3
InChIKeyCSEJWKXVITWTSM-UHFFFAOYSA-N
MW488.98 g/mol
LogP6.47
Rot. Bonds6

About 4-[3-chloro-5-methyl-4-(trifluoromethylsulfonylmethyl)phenyl]-2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazole

4-[3-chloro-5-methyl-4-(trifluoromethylsulfonylmethyl)phenyl]-2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazole (PubChem CID 147280373) has the molecular formula C21H20ClF3N2O2S2 and a molecular weight of 488.98 g/mol. Its IUPAC name is 4-[3-chloro-5-methyl-4-(trifluoromethylsulfonylmethyl)phenyl]-2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[3-chloro-5-methyl-4-(trifluoromethylsulfonylmethyl)phenyl]-2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazole
PubChem CID147280373
Molecular FormulaC21H20ClF3N2O2S2
Molecular Weight488.98 g/mol
Exact Mass488.06
IUPAC Name4-[3-chloro-5-methyl-4-(trifluoromethylsulfonylmethyl)phenyl]-2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazole
SMILESCc1cc(-c2csc(-c3ccnc(CC(C)C)c3)n2)cc(Cl)c1CS(=O)(=O)C(F)(F)F
InChIInChI=1S/C21H20ClF3N2O2S2/c1-12(2)6-16-8-14(4-5-26-16)20-27-19(10-30-20)15-7-13(3)17(18(22)9-15)11-31(28,29)21(23,24)25/h4-5,7-10,12H,6,11H2,1-3H3
InChIKeyCSEJWKXVITWTSM-UHFFFAOYSA-N
XLogP6.47
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.98
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-methyl-4-(trifluoromethylsulfonylmethyl)phenyl]-2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazole?
The IUPAC name of 4-[3-chloro-5-methyl-4-(trifluoromethylsulfonylmethyl)phenyl]-2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazole (CID 147280373) is 4-[3-chloro-5-methyl-4-(trifluoromethylsulfonylmethyl)phenyl]-2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazole.
What is the SMILES notation for 4-[3-chloro-5-methyl-4-(trifluoromethylsulfonylmethyl)phenyl]-2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazole?
The canonical SMILES for 4-[3-chloro-5-methyl-4-(trifluoromethylsulfonylmethyl)phenyl]-2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazole is Cc1cc(-c2csc(-c3ccnc(CC(C)C)c3)n2)cc(Cl)c1CS(=O)(=O)C(F)(F)F.
What is the InChIKey of 4-[3-chloro-5-methyl-4-(trifluoromethylsulfonylmethyl)phenyl]-2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazole?
The InChIKey is CSEJWKXVITWTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N2O2S2/c1-12(2)6-16-8-14(4-5-26-16)20-27-19(10-30-20)15-7-13(3)17(18(22)9-15)11-31(28,29)21(23,24)25/h4-5,7-10,12H,6,11H2,1-3H3.
What are the key properties of 4-[3-chloro-5-methyl-4-(trifluoromethylsulfonylmethyl)phenyl]-2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazole?
4-[3-chloro-5-methyl-4-(trifluoromethylsulfonylmethyl)phenyl]-2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazole has a molecular weight of 488.98 g/mol, XLogP of 6.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-5-methyl-4-(trifluoromethylsulfonylmethyl)phenyl]-2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazole is sourced from PubChem (CID 147280373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).