2-[(2-chloro-4-fluorophenyl)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazole

C17H11ClF4N2S2 — CID 46083228

IUPAC2-[(2-chloro-4-fluorophenyl)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazole
SMILESFc1ccc(Cc2nc(CSc3ccc(C(F)(F)F)cn3)cs2)c(Cl)c1
InChIInChI=1S/C17H11ClF4N2S2/c18-14-6-12(19)3-1-10(14)5-16-24-13(9-26-16)8-25-15-4-2-11(7-23-15)17(20,21)22/h1-4,6-7,9H,5,8H2
InChIKeyHDXPFSQHODTALI-UHFFFAOYSA-N
MW418.87 g/mol
LogP6.23
Rot. Bonds5

About 2-[(2-chloro-4-fluorophenyl)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazole

2-[(2-chloro-4-fluorophenyl)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazole (PubChem CID 46083228) has the molecular formula C17H11ClF4N2S2 and a molecular weight of 418.87 g/mol. Its IUPAC name is 2-[(2-chloro-4-fluorophenyl)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[(2-chloro-4-fluorophenyl)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazole
PubChem CID46083228
Molecular FormulaC17H11ClF4N2S2
Molecular Weight418.87 g/mol
Exact Mass418.00
IUPAC Name2-[(2-chloro-4-fluorophenyl)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazole
SMILESFc1ccc(Cc2nc(CSc3ccc(C(F)(F)F)cn3)cs2)c(Cl)c1
InChIInChI=1S/C17H11ClF4N2S2/c18-14-6-12(19)3-1-10(14)5-16-24-13(9-26-16)8-25-15-4-2-11(7-23-15)17(20,21)22/h1-4,6-7,9H,5,8H2
InChIKeyHDXPFSQHODTALI-UHFFFAOYSA-N
XLogP6.23
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.87
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazole?
The IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazole (CID 46083228) is 2-[(2-chloro-4-fluorophenyl)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazole.
What is the SMILES notation for 2-[(2-chloro-4-fluorophenyl)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazole?
The canonical SMILES for 2-[(2-chloro-4-fluorophenyl)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazole is Fc1ccc(Cc2nc(CSc3ccc(C(F)(F)F)cn3)cs2)c(Cl)c1.
What is the InChIKey of 2-[(2-chloro-4-fluorophenyl)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazole?
The InChIKey is HDXPFSQHODTALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF4N2S2/c18-14-6-12(19)3-1-10(14)5-16-24-13(9-26-16)8-25-15-4-2-11(7-23-15)17(20,21)22/h1-4,6-7,9H,5,8H2.
What are the key properties of 2-[(2-chloro-4-fluorophenyl)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazole?
2-[(2-chloro-4-fluorophenyl)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazole has a molecular weight of 418.87 g/mol, XLogP of 6.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-fluorophenyl)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 46083228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).