5-(4-chloro-3-fluorophenyl)-4-[(2,6-difluoro-4-propylphenoxy)methyl]-3-(trifluoromethyl)-1,2-thiazole

C20H14ClF6NOS — CID 148802676

IUPAC5-(4-chloro-3-fluorophenyl)-4-[(2,6-difluoro-4-propylphenoxy)methyl]-3-(trifluoromethyl)-1,2-thiazole
SMILESCCCc1cc(F)c(OCc2c(C(F)(F)F)nsc2-c2ccc(Cl)c(F)c2)c(F)c1
InChIInChI=1S/C20H14ClF6NOS/c1-2-3-10-6-15(23)17(16(24)7-10)29-9-12-18(30-28-19(12)20(25,26)27)11-4-5-13(21)14(22)8-11/h4-8H,2-3,9H2,1H3
InChIKeyOOIKDYXNQINTCC-UHFFFAOYSA-N
MW465.85 g/mol
LogP7.43
Rot. Bonds6

About 5-(4-chloro-3-fluorophenyl)-4-[(2,6-difluoro-4-propylphenoxy)methyl]-3-(trifluoromethyl)-1,2-thiazole

5-(4-chloro-3-fluorophenyl)-4-[(2,6-difluoro-4-propylphenoxy)methyl]-3-(trifluoromethyl)-1,2-thiazole (PubChem CID 148802676) has the molecular formula C20H14ClF6NOS and a molecular weight of 465.85 g/mol. Its IUPAC name is 5-(4-chloro-3-fluorophenyl)-4-[(2,6-difluoro-4-propylphenoxy)methyl]-3-(trifluoromethyl)-1,2-thiazole.

Molecular Properties

Compound Name5-(4-chloro-3-fluorophenyl)-4-[(2,6-difluoro-4-propylphenoxy)methyl]-3-(trifluoromethyl)-1,2-thiazole
PubChem CID148802676
Molecular FormulaC20H14ClF6NOS
Molecular Weight465.85 g/mol
Exact Mass465.04
IUPAC Name5-(4-chloro-3-fluorophenyl)-4-[(2,6-difluoro-4-propylphenoxy)methyl]-3-(trifluoromethyl)-1,2-thiazole
SMILESCCCc1cc(F)c(OCc2c(C(F)(F)F)nsc2-c2ccc(Cl)c(F)c2)c(F)c1
InChIInChI=1S/C20H14ClF6NOS/c1-2-3-10-6-15(23)17(16(24)7-10)29-9-12-18(30-28-19(12)20(25,26)27)11-4-5-13(21)14(22)8-11/h4-8H,2-3,9H2,1H3
InChIKeyOOIKDYXNQINTCC-UHFFFAOYSA-N
XLogP7.43
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.85
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-3-fluorophenyl)-4-[(2,6-difluoro-4-propylphenoxy)methyl]-3-(trifluoromethyl)-1,2-thiazole?
The IUPAC name of 5-(4-chloro-3-fluorophenyl)-4-[(2,6-difluoro-4-propylphenoxy)methyl]-3-(trifluoromethyl)-1,2-thiazole (CID 148802676) is 5-(4-chloro-3-fluorophenyl)-4-[(2,6-difluoro-4-propylphenoxy)methyl]-3-(trifluoromethyl)-1,2-thiazole.
What is the SMILES notation for 5-(4-chloro-3-fluorophenyl)-4-[(2,6-difluoro-4-propylphenoxy)methyl]-3-(trifluoromethyl)-1,2-thiazole?
The canonical SMILES for 5-(4-chloro-3-fluorophenyl)-4-[(2,6-difluoro-4-propylphenoxy)methyl]-3-(trifluoromethyl)-1,2-thiazole is CCCc1cc(F)c(OCc2c(C(F)(F)F)nsc2-c2ccc(Cl)c(F)c2)c(F)c1.
What is the InChIKey of 5-(4-chloro-3-fluorophenyl)-4-[(2,6-difluoro-4-propylphenoxy)methyl]-3-(trifluoromethyl)-1,2-thiazole?
The InChIKey is OOIKDYXNQINTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF6NOS/c1-2-3-10-6-15(23)17(16(24)7-10)29-9-12-18(30-28-19(12)20(25,26)27)11-4-5-13(21)14(22)8-11/h4-8H,2-3,9H2,1H3.
What are the key properties of 5-(4-chloro-3-fluorophenyl)-4-[(2,6-difluoro-4-propylphenoxy)methyl]-3-(trifluoromethyl)-1,2-thiazole?
5-(4-chloro-3-fluorophenyl)-4-[(2,6-difluoro-4-propylphenoxy)methyl]-3-(trifluoromethyl)-1,2-thiazole has a molecular weight of 465.85 g/mol, XLogP of 7.43, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-3-fluorophenyl)-4-[(2,6-difluoro-4-propylphenoxy)methyl]-3-(trifluoromethyl)-1,2-thiazole is sourced from PubChem (CID 148802676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).