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

C17H11F6N3O2S2 — CID 154619153

IUPAC2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)cnc1-c1ncc(-c2ccc(C(F)(F)F)cn2)s1
InChIInChI=1S/C17H11F6N3O2S2/c1-2-30(27,28)13-5-10(17(21,22)23)7-25-14(13)15-26-8-12(29-15)11-4-3-9(6-24-11)16(18,19)20/h3-8H,2H2,1H3
InChIKeyOAQZTIVLVUDCTA-UHFFFAOYSA-N
MW467.42 g/mol
LogP5.10
Rot. Bonds4

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

2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole (PubChem CID 154619153) has the molecular formula C17H11F6N3O2S2 and a molecular weight of 467.42 g/mol. Its IUPAC name is 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole
PubChem CID154619153
Molecular FormulaC17H11F6N3O2S2
Molecular Weight467.42 g/mol
Exact Mass467.02
IUPAC Name2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)cnc1-c1ncc(-c2ccc(C(F)(F)F)cn2)s1
InChIInChI=1S/C17H11F6N3O2S2/c1-2-30(27,28)13-5-10(17(21,22)23)7-25-14(13)15-26-8-12(29-15)11-4-3-9(6-24-11)16(18,19)20/h3-8H,2H2,1H3
InChIKeyOAQZTIVLVUDCTA-UHFFFAOYSA-N
XLogP5.10
TPSA72.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.42
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole?
The IUPAC name of 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole (CID 154619153) is 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole.
What is the SMILES notation for 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole?
The canonical SMILES for 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole is CCS(=O)(=O)c1cc(C(F)(F)F)cnc1-c1ncc(-c2ccc(C(F)(F)F)cn2)s1.
What is the InChIKey of 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole?
The InChIKey is OAQZTIVLVUDCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F6N3O2S2/c1-2-30(27,28)13-5-10(17(21,22)23)7-25-14(13)15-26-8-12(29-15)11-4-3-9(6-24-11)16(18,19)20/h3-8H,2H2,1H3.
What are the key properties of 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole?
2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole has a molecular weight of 467.42 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole is sourced from PubChem (CID 154619153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).