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

C16H9F6N3S2 — CID 46083367

IUPAC2-[4-(trifluoromethyl)phenyl]-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole
SMILESFC(F)(F)c1ccc(-c2nc(CSc3nccc(C(F)(F)F)n3)cs2)cc1
InChIInChI=1S/C16H9F6N3S2/c17-15(18,19)10-3-1-9(2-4-10)13-24-11(7-26-13)8-27-14-23-6-5-12(25-14)16(20,21)22/h1-7H,8H2
InChIKeyBFKPWKJZYFTYNY-UHFFFAOYSA-N
MW421.39 g/mol
LogP5.93
Rot. Bonds4

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

2-[4-(trifluoromethyl)phenyl]-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole (PubChem CID 46083367) has the molecular formula C16H9F6N3S2 and a molecular weight of 421.39 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)phenyl]-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)phenyl]-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole
PubChem CID46083367
Molecular FormulaC16H9F6N3S2
Molecular Weight421.39 g/mol
Exact Mass421.01
IUPAC Name2-[4-(trifluoromethyl)phenyl]-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole
SMILESFC(F)(F)c1ccc(-c2nc(CSc3nccc(C(F)(F)F)n3)cs2)cc1
InChIInChI=1S/C16H9F6N3S2/c17-15(18,19)10-3-1-9(2-4-10)13-24-11(7-26-13)8-27-14-23-6-5-12(25-14)16(20,21)22/h1-7H,8H2
InChIKeyBFKPWKJZYFTYNY-UHFFFAOYSA-N
XLogP5.93
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.39
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)phenyl]-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole?
The IUPAC name of 2-[4-(trifluoromethyl)phenyl]-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole (CID 46083367) is 2-[4-(trifluoromethyl)phenyl]-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole.
What is the SMILES notation for 2-[4-(trifluoromethyl)phenyl]-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole?
The canonical SMILES for 2-[4-(trifluoromethyl)phenyl]-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole is FC(F)(F)c1ccc(-c2nc(CSc3nccc(C(F)(F)F)n3)cs2)cc1.
What is the InChIKey of 2-[4-(trifluoromethyl)phenyl]-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole?
The InChIKey is BFKPWKJZYFTYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F6N3S2/c17-15(18,19)10-3-1-9(2-4-10)13-24-11(7-26-13)8-27-14-23-6-5-12(25-14)16(20,21)22/h1-7H,8H2.
What are the key properties of 2-[4-(trifluoromethyl)phenyl]-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole?
2-[4-(trifluoromethyl)phenyl]-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole has a molecular weight of 421.39 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)phenyl]-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 46083367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).