2-(2,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole

C17H14F3N3O2S2 — CID 46686043

IUPAC2-(2,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole
SMILESCOc1ccc(-c2nc(CSc3nccc(C(F)(F)F)n3)cs2)c(OC)c1
InChIInChI=1S/C17H14F3N3O2S2/c1-24-11-3-4-12(13(7-11)25-2)15-22-10(8-26-15)9-27-16-21-6-5-14(23-16)17(18,19)20/h3-8H,9H2,1-2H3
InChIKeyFLBYBILMVXPKMS-UHFFFAOYSA-N
MW413.45 g/mol
LogP4.93
Rot. Bonds6

About 2-(2,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole

2-(2,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole (PubChem CID 46686043) has the molecular formula C17H14F3N3O2S2 and a molecular weight of 413.45 g/mol. Its IUPAC name is 2-(2,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(2,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole
PubChem CID46686043
Molecular FormulaC17H14F3N3O2S2
Molecular Weight413.45 g/mol
Exact Mass413.05
IUPAC Name2-(2,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole
SMILESCOc1ccc(-c2nc(CSc3nccc(C(F)(F)F)n3)cs2)c(OC)c1
InChIInChI=1S/C17H14F3N3O2S2/c1-24-11-3-4-12(13(7-11)25-2)15-22-10(8-26-15)9-27-16-21-6-5-14(23-16)17(18,19)20/h3-8H,9H2,1-2H3
InChIKeyFLBYBILMVXPKMS-UHFFFAOYSA-N
XLogP4.93
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole?
The IUPAC name of 2-(2,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole (CID 46686043) is 2-(2,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole.
What is the SMILES notation for 2-(2,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole?
The canonical SMILES for 2-(2,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole is COc1ccc(-c2nc(CSc3nccc(C(F)(F)F)n3)cs2)c(OC)c1.
What is the InChIKey of 2-(2,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole?
The InChIKey is FLBYBILMVXPKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O2S2/c1-24-11-3-4-12(13(7-11)25-2)15-22-10(8-26-15)9-27-16-21-6-5-14(23-16)17(18,19)20/h3-8H,9H2,1-2H3.
What are the key properties of 2-(2,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole?
2-(2,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole has a molecular weight of 413.45 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 46686043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).