3-(4-chlorophenyl)-4-[(2-fluoro-4-propylphenoxy)methyl]-5-(trifluoromethyl)-1,2-thiazole

C20H16ClF4NOS — CID 123884334

IUPAC3-(4-chlorophenyl)-4-[(2-fluoro-4-propylphenoxy)methyl]-5-(trifluoromethyl)-1,2-thiazole
SMILESCCCc1ccc(OCc2c(-c3ccc(Cl)cc3)nsc2C(F)(F)F)c(F)c1
InChIInChI=1S/C20H16ClF4NOS/c1-2-3-12-4-9-17(16(22)10-12)27-11-15-18(13-5-7-14(21)8-6-13)26-28-19(15)20(23,24)25/h4-10H,2-3,11H2,1H3
InChIKeyUDWNJRLJZHNAMK-UHFFFAOYSA-N
MW429.87 g/mol
LogP7.15
Rot. Bonds6

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

3-(4-chlorophenyl)-4-[(2-fluoro-4-propylphenoxy)methyl]-5-(trifluoromethyl)-1,2-thiazole (PubChem CID 123884334) has the molecular formula C20H16ClF4NOS and a molecular weight of 429.87 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-[(2-fluoro-4-propylphenoxy)methyl]-5-(trifluoromethyl)-1,2-thiazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-[(2-fluoro-4-propylphenoxy)methyl]-5-(trifluoromethyl)-1,2-thiazole
PubChem CID123884334
Molecular FormulaC20H16ClF4NOS
Molecular Weight429.87 g/mol
Exact Mass429.06
IUPAC Name3-(4-chlorophenyl)-4-[(2-fluoro-4-propylphenoxy)methyl]-5-(trifluoromethyl)-1,2-thiazole
SMILESCCCc1ccc(OCc2c(-c3ccc(Cl)cc3)nsc2C(F)(F)F)c(F)c1
InChIInChI=1S/C20H16ClF4NOS/c1-2-3-12-4-9-17(16(22)10-12)27-11-15-18(13-5-7-14(21)8-6-13)26-28-19(15)20(23,24)25/h4-10H,2-3,11H2,1H3
InChIKeyUDWNJRLJZHNAMK-UHFFFAOYSA-N
XLogP7.15
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.87
LogP ≤ 57.15
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-[(2-fluoro-4-propylphenoxy)methyl]-5-(trifluoromethyl)-1,2-thiazole?
The IUPAC name of 3-(4-chlorophenyl)-4-[(2-fluoro-4-propylphenoxy)methyl]-5-(trifluoromethyl)-1,2-thiazole (CID 123884334) is 3-(4-chlorophenyl)-4-[(2-fluoro-4-propylphenoxy)methyl]-5-(trifluoromethyl)-1,2-thiazole.
What is the SMILES notation for 3-(4-chlorophenyl)-4-[(2-fluoro-4-propylphenoxy)methyl]-5-(trifluoromethyl)-1,2-thiazole?
The canonical SMILES for 3-(4-chlorophenyl)-4-[(2-fluoro-4-propylphenoxy)methyl]-5-(trifluoromethyl)-1,2-thiazole is CCCc1ccc(OCc2c(-c3ccc(Cl)cc3)nsc2C(F)(F)F)c(F)c1.
What is the InChIKey of 3-(4-chlorophenyl)-4-[(2-fluoro-4-propylphenoxy)methyl]-5-(trifluoromethyl)-1,2-thiazole?
The InChIKey is UDWNJRLJZHNAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF4NOS/c1-2-3-12-4-9-17(16(22)10-12)27-11-15-18(13-5-7-14(21)8-6-13)26-28-19(15)20(23,24)25/h4-10H,2-3,11H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-4-[(2-fluoro-4-propylphenoxy)methyl]-5-(trifluoromethyl)-1,2-thiazole?
3-(4-chlorophenyl)-4-[(2-fluoro-4-propylphenoxy)methyl]-5-(trifluoromethyl)-1,2-thiazole has a molecular weight of 429.87 g/mol, XLogP of 7.15, 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-[(2-fluoro-4-propylphenoxy)methyl]-5-(trifluoromethyl)-1,2-thiazole is sourced from PubChem (CID 123884334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).