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

C19H14F3NS3 — CID 2742436

IUPAC2-[4-(1,3-dithiolan-2-yl)phenyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole
SMILESFC(F)(F)c1ccc(-c2csc(-c3ccc(C4SCCS4)cc3)n2)cc1
InChIInChI=1S/C19H14F3NS3/c20-19(21,22)15-7-5-12(6-8-15)16-11-26-17(23-16)13-1-3-14(4-2-13)18-24-9-10-25-18/h1-8,11,18H,9-10H2
InChIKeySPKRNVNNZLIEKD-UHFFFAOYSA-N
MW409.52 g/mol
LogP6.97
Rot. Bonds3

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

2-[4-(1,3-dithiolan-2-yl)phenyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole (PubChem CID 2742436) has the molecular formula C19H14F3NS3 and a molecular weight of 409.52 g/mol. Its IUPAC name is 2-[4-(1,3-dithiolan-2-yl)phenyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[4-(1,3-dithiolan-2-yl)phenyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole
PubChem CID2742436
Molecular FormulaC19H14F3NS3
Molecular Weight409.52 g/mol
Exact Mass409.02
IUPAC Name2-[4-(1,3-dithiolan-2-yl)phenyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole
SMILESFC(F)(F)c1ccc(-c2csc(-c3ccc(C4SCCS4)cc3)n2)cc1
InChIInChI=1S/C19H14F3NS3/c20-19(21,22)15-7-5-12(6-8-15)16-11-26-17(23-16)13-1-3-14(4-2-13)18-24-9-10-25-18/h1-8,11,18H,9-10H2
InChIKeySPKRNVNNZLIEKD-UHFFFAOYSA-N
XLogP6.97
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.52
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-dithiolan-2-yl)phenyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
The IUPAC name of 2-[4-(1,3-dithiolan-2-yl)phenyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole (CID 2742436) is 2-[4-(1,3-dithiolan-2-yl)phenyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole.
What is the SMILES notation for 2-[4-(1,3-dithiolan-2-yl)phenyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
The canonical SMILES for 2-[4-(1,3-dithiolan-2-yl)phenyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole is FC(F)(F)c1ccc(-c2csc(-c3ccc(C4SCCS4)cc3)n2)cc1.
What is the InChIKey of 2-[4-(1,3-dithiolan-2-yl)phenyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
The InChIKey is SPKRNVNNZLIEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3NS3/c20-19(21,22)15-7-5-12(6-8-15)16-11-26-17(23-16)13-1-3-14(4-2-13)18-24-9-10-25-18/h1-8,11,18H,9-10H2.
What are the key properties of 2-[4-(1,3-dithiolan-2-yl)phenyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
2-[4-(1,3-dithiolan-2-yl)phenyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole has a molecular weight of 409.52 g/mol, XLogP of 6.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-dithiolan-2-yl)phenyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole is sourced from PubChem (CID 2742436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).