2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-5-[5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole

C18H12F6N2O2S2 — CID 154619154

IUPAC2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-5-[5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)ccc1-c1ncc(-c2cncc(C(F)(F)F)c2)s1
InChIInChI=1S/C18H12F6N2O2S2/c1-2-30(27,28)15-6-11(17(19,20)21)3-4-13(15)16-26-9-14(29-16)10-5-12(8-25-7-10)18(22,23)24/h3-9H,2H2,1H3
InChIKeyYCWVEDLHWGHNGH-UHFFFAOYSA-N
MW466.43 g/mol
LogP5.70
Rot. Bonds4

About 2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-5-[5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole

2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-5-[5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole (PubChem CID 154619154) has the molecular formula C18H12F6N2O2S2 and a molecular weight of 466.43 g/mol. Its IUPAC name is 2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-5-[5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-5-[5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole
PubChem CID154619154
Molecular FormulaC18H12F6N2O2S2
Molecular Weight466.43 g/mol
Exact Mass466.02
IUPAC Name2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-5-[5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)ccc1-c1ncc(-c2cncc(C(F)(F)F)c2)s1
InChIInChI=1S/C18H12F6N2O2S2/c1-2-30(27,28)15-6-11(17(19,20)21)3-4-13(15)16-26-9-14(29-16)10-5-12(8-25-7-10)18(22,23)24/h3-9H,2H2,1H3
InChIKeyYCWVEDLHWGHNGH-UHFFFAOYSA-N
XLogP5.70
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.43
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-5-[5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole?
The IUPAC name of 2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-5-[5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole (CID 154619154) is 2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-5-[5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole.
What is the SMILES notation for 2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-5-[5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole?
The canonical SMILES for 2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-5-[5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole is CCS(=O)(=O)c1cc(C(F)(F)F)ccc1-c1ncc(-c2cncc(C(F)(F)F)c2)s1.
What is the InChIKey of 2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-5-[5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole?
The InChIKey is YCWVEDLHWGHNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F6N2O2S2/c1-2-30(27,28)15-6-11(17(19,20)21)3-4-13(15)16-26-9-14(29-16)10-5-12(8-25-7-10)18(22,23)24/h3-9H,2H2,1H3.
What are the key properties of 2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-5-[5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole?
2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-5-[5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole has a molecular weight of 466.43 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-5-[5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole is sourced from PubChem (CID 154619154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).