4-[4-(difluoromethoxy)phenyl]-2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-1,3-thiazole

C20H17F2NO2S3 — CID 2742564

IUPAC4-[4-(difluoromethoxy)phenyl]-2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-1,3-thiazole
SMILESFC(F)Oc1ccc(-c2csc(COc3ccc(C4SCCS4)cc3)n2)cc1
InChIInChI=1S/C20H17F2NO2S3/c21-20(22)25-16-7-1-13(2-8-16)17-12-28-18(23-17)11-24-15-5-3-14(4-6-15)19-26-9-10-27-19/h1-8,12,19-20H,9-11H2
InChIKeySHJPWHVEFNZVKK-UHFFFAOYSA-N
MW437.56 g/mol
LogP6.47
Rot. Bonds7

About 4-[4-(difluoromethoxy)phenyl]-2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-1,3-thiazole

4-[4-(difluoromethoxy)phenyl]-2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-1,3-thiazole (PubChem CID 2742564) has the molecular formula C20H17F2NO2S3 and a molecular weight of 437.56 g/mol. Its IUPAC name is 4-[4-(difluoromethoxy)phenyl]-2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[4-(difluoromethoxy)phenyl]-2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-1,3-thiazole
PubChem CID2742564
Molecular FormulaC20H17F2NO2S3
Molecular Weight437.56 g/mol
Exact Mass437.04
IUPAC Name4-[4-(difluoromethoxy)phenyl]-2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-1,3-thiazole
SMILESFC(F)Oc1ccc(-c2csc(COc3ccc(C4SCCS4)cc3)n2)cc1
InChIInChI=1S/C20H17F2NO2S3/c21-20(22)25-16-7-1-13(2-8-16)17-12-28-18(23-17)11-24-15-5-3-14(4-6-15)19-26-9-10-27-19/h1-8,12,19-20H,9-11H2
InChIKeySHJPWHVEFNZVKK-UHFFFAOYSA-N
XLogP6.47
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.56
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(difluoromethoxy)phenyl]-2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-1,3-thiazole?
The IUPAC name of 4-[4-(difluoromethoxy)phenyl]-2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-1,3-thiazole (CID 2742564) is 4-[4-(difluoromethoxy)phenyl]-2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-1,3-thiazole.
What is the SMILES notation for 4-[4-(difluoromethoxy)phenyl]-2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-1,3-thiazole?
The canonical SMILES for 4-[4-(difluoromethoxy)phenyl]-2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-1,3-thiazole is FC(F)Oc1ccc(-c2csc(COc3ccc(C4SCCS4)cc3)n2)cc1.
What is the InChIKey of 4-[4-(difluoromethoxy)phenyl]-2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-1,3-thiazole?
The InChIKey is SHJPWHVEFNZVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2NO2S3/c21-20(22)25-16-7-1-13(2-8-16)17-12-28-18(23-17)11-24-15-5-3-14(4-6-15)19-26-9-10-27-19/h1-8,12,19-20H,9-11H2.
What are the key properties of 4-[4-(difluoromethoxy)phenyl]-2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-1,3-thiazole?
4-[4-(difluoromethoxy)phenyl]-2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-1,3-thiazole has a molecular weight of 437.56 g/mol, XLogP of 6.47, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(difluoromethoxy)phenyl]-2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-1,3-thiazole is sourced from PubChem (CID 2742564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).