3-(4-chlorophenyl)-4-[[4-(2-methylpropyl)phenoxy]methyl]-5-(trifluoromethyl)-1,2-thiazole

C21H19ClF3NOS — CID 163538309

IUPAC3-(4-chlorophenyl)-4-[[4-(2-methylpropyl)phenoxy]methyl]-5-(trifluoromethyl)-1,2-thiazole
SMILESCC(C)Cc1ccc(OCc2c(-c3ccc(Cl)cc3)nsc2C(F)(F)F)cc1
InChIInChI=1S/C21H19ClF3NOS/c1-13(2)11-14-3-9-17(10-4-14)27-12-18-19(15-5-7-16(22)8-6-15)26-28-20(18)21(23,24)25/h3-10,13H,11-12H2,1-2H3
InChIKeyDYWZMXFIAJWGEX-UHFFFAOYSA-N
MW425.90 g/mol
LogP7.26
Rot. Bonds6

About 3-(4-chlorophenyl)-4-[[4-(2-methylpropyl)phenoxy]methyl]-5-(trifluoromethyl)-1,2-thiazole

3-(4-chlorophenyl)-4-[[4-(2-methylpropyl)phenoxy]methyl]-5-(trifluoromethyl)-1,2-thiazole (PubChem CID 163538309) has the molecular formula C21H19ClF3NOS and a molecular weight of 425.90 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-[[4-(2-methylpropyl)phenoxy]methyl]-5-(trifluoromethyl)-1,2-thiazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-[[4-(2-methylpropyl)phenoxy]methyl]-5-(trifluoromethyl)-1,2-thiazole
PubChem CID163538309
Molecular FormulaC21H19ClF3NOS
Molecular Weight425.90 g/mol
Exact Mass425.08
IUPAC Name3-(4-chlorophenyl)-4-[[4-(2-methylpropyl)phenoxy]methyl]-5-(trifluoromethyl)-1,2-thiazole
SMILESCC(C)Cc1ccc(OCc2c(-c3ccc(Cl)cc3)nsc2C(F)(F)F)cc1
InChIInChI=1S/C21H19ClF3NOS/c1-13(2)11-14-3-9-17(10-4-14)27-12-18-19(15-5-7-16(22)8-6-15)26-28-20(18)21(23,24)25/h3-10,13H,11-12H2,1-2H3
InChIKeyDYWZMXFIAJWGEX-UHFFFAOYSA-N
XLogP7.26
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.90
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-[[4-(2-methylpropyl)phenoxy]methyl]-5-(trifluoromethyl)-1,2-thiazole?
The IUPAC name of 3-(4-chlorophenyl)-4-[[4-(2-methylpropyl)phenoxy]methyl]-5-(trifluoromethyl)-1,2-thiazole (CID 163538309) is 3-(4-chlorophenyl)-4-[[4-(2-methylpropyl)phenoxy]methyl]-5-(trifluoromethyl)-1,2-thiazole.
What is the SMILES notation for 3-(4-chlorophenyl)-4-[[4-(2-methylpropyl)phenoxy]methyl]-5-(trifluoromethyl)-1,2-thiazole?
The canonical SMILES for 3-(4-chlorophenyl)-4-[[4-(2-methylpropyl)phenoxy]methyl]-5-(trifluoromethyl)-1,2-thiazole is CC(C)Cc1ccc(OCc2c(-c3ccc(Cl)cc3)nsc2C(F)(F)F)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-4-[[4-(2-methylpropyl)phenoxy]methyl]-5-(trifluoromethyl)-1,2-thiazole?
The InChIKey is DYWZMXFIAJWGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3NOS/c1-13(2)11-14-3-9-17(10-4-14)27-12-18-19(15-5-7-16(22)8-6-15)26-28-20(18)21(23,24)25/h3-10,13H,11-12H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-4-[[4-(2-methylpropyl)phenoxy]methyl]-5-(trifluoromethyl)-1,2-thiazole?
3-(4-chlorophenyl)-4-[[4-(2-methylpropyl)phenoxy]methyl]-5-(trifluoromethyl)-1,2-thiazole has a molecular weight of 425.90 g/mol, XLogP of 7.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-[[4-(2-methylpropyl)phenoxy]methyl]-5-(trifluoromethyl)-1,2-thiazole is sourced from PubChem (CID 163538309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).