5-[5-(2,2-difluoropropoxy)-2-pyridinyl]-4-ethylsulfonyl-2-(4-fluorophenyl)-1,3-thiazole

C19H17F3N2O3S2 — CID 159432532

IUPAC5-[5-(2,2-difluoropropoxy)-2-pyridinyl]-4-ethylsulfonyl-2-(4-fluorophenyl)-1,3-thiazole
SMILESCCS(=O)(=O)c1nc(-c2ccc(F)cc2)sc1-c1ccc(OCC(C)(F)F)cn1
InChIInChI=1S/C19H17F3N2O3S2/c1-3-29(25,26)18-16(28-17(24-18)12-4-6-13(20)7-5-12)15-9-8-14(10-23-15)27-11-19(2,21)22/h4-10H,3,11H2,1-2H3
InChIKeyLRDYJFPXOGRSGA-UHFFFAOYSA-N
MW442.48 g/mol
LogP4.84
Rot. Bonds7

About 5-[5-(2,2-difluoropropoxy)-2-pyridinyl]-4-ethylsulfonyl-2-(4-fluorophenyl)-1,3-thiazole

5-[5-(2,2-difluoropropoxy)-2-pyridinyl]-4-ethylsulfonyl-2-(4-fluorophenyl)-1,3-thiazole (PubChem CID 159432532) has the molecular formula C19H17F3N2O3S2 and a molecular weight of 442.48 g/mol. Its IUPAC name is 5-[5-(2,2-difluoropropoxy)-2-pyridinyl]-4-ethylsulfonyl-2-(4-fluorophenyl)-1,3-thiazole.

Molecular Properties

Compound Name5-[5-(2,2-difluoropropoxy)-2-pyridinyl]-4-ethylsulfonyl-2-(4-fluorophenyl)-1,3-thiazole
PubChem CID159432532
Molecular FormulaC19H17F3N2O3S2
Molecular Weight442.48 g/mol
Exact Mass442.06
IUPAC Name5-[5-(2,2-difluoropropoxy)-2-pyridinyl]-4-ethylsulfonyl-2-(4-fluorophenyl)-1,3-thiazole
SMILESCCS(=O)(=O)c1nc(-c2ccc(F)cc2)sc1-c1ccc(OCC(C)(F)F)cn1
InChIInChI=1S/C19H17F3N2O3S2/c1-3-29(25,26)18-16(28-17(24-18)12-4-6-13(20)7-5-12)15-9-8-14(10-23-15)27-11-19(2,21)22/h4-10H,3,11H2,1-2H3
InChIKeyLRDYJFPXOGRSGA-UHFFFAOYSA-N
XLogP4.84
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(2,2-difluoropropoxy)-2-pyridinyl]-4-ethylsulfonyl-2-(4-fluorophenyl)-1,3-thiazole?
The IUPAC name of 5-[5-(2,2-difluoropropoxy)-2-pyridinyl]-4-ethylsulfonyl-2-(4-fluorophenyl)-1,3-thiazole (CID 159432532) is 5-[5-(2,2-difluoropropoxy)-2-pyridinyl]-4-ethylsulfonyl-2-(4-fluorophenyl)-1,3-thiazole.
What is the SMILES notation for 5-[5-(2,2-difluoropropoxy)-2-pyridinyl]-4-ethylsulfonyl-2-(4-fluorophenyl)-1,3-thiazole?
The canonical SMILES for 5-[5-(2,2-difluoropropoxy)-2-pyridinyl]-4-ethylsulfonyl-2-(4-fluorophenyl)-1,3-thiazole is CCS(=O)(=O)c1nc(-c2ccc(F)cc2)sc1-c1ccc(OCC(C)(F)F)cn1.
What is the InChIKey of 5-[5-(2,2-difluoropropoxy)-2-pyridinyl]-4-ethylsulfonyl-2-(4-fluorophenyl)-1,3-thiazole?
The InChIKey is LRDYJFPXOGRSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O3S2/c1-3-29(25,26)18-16(28-17(24-18)12-4-6-13(20)7-5-12)15-9-8-14(10-23-15)27-11-19(2,21)22/h4-10H,3,11H2,1-2H3.
What are the key properties of 5-[5-(2,2-difluoropropoxy)-2-pyridinyl]-4-ethylsulfonyl-2-(4-fluorophenyl)-1,3-thiazole?
5-[5-(2,2-difluoropropoxy)-2-pyridinyl]-4-ethylsulfonyl-2-(4-fluorophenyl)-1,3-thiazole has a molecular weight of 442.48 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(2,2-difluoropropoxy)-2-pyridinyl]-4-ethylsulfonyl-2-(4-fluorophenyl)-1,3-thiazole is sourced from PubChem (CID 159432532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).