1-(2,6-difluorophenyl)-4-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]butan-2-one

C19H18F2N2O2S2 — CID 142070048

IUPAC1-(2,6-difluorophenyl)-4-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]butan-2-one
SMILESCCc1cnc(CSc2cnc(CCC(=O)Cc3c(F)cccc3F)s2)o1
InChIInChI=1S/C19H18F2N2O2S2/c1-2-13-9-22-17(25-13)11-26-19-10-23-18(27-19)7-6-12(24)8-14-15(20)4-3-5-16(14)21/h3-5,9-10H,2,6-8,11H2,1H3
InChIKeyAQJHEIDYIWIBAT-UHFFFAOYSA-N
MW408.50 g/mol
LogP5.01
Rot. Bonds9

About 1-(2,6-difluorophenyl)-4-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]butan-2-one

1-(2,6-difluorophenyl)-4-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]butan-2-one (PubChem CID 142070048) has the molecular formula C19H18F2N2O2S2 and a molecular weight of 408.50 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-4-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]butan-2-one.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-4-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]butan-2-one
PubChem CID142070048
Molecular FormulaC19H18F2N2O2S2
Molecular Weight408.50 g/mol
Exact Mass408.08
IUPAC Name1-(2,6-difluorophenyl)-4-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]butan-2-one
SMILESCCc1cnc(CSc2cnc(CCC(=O)Cc3c(F)cccc3F)s2)o1
InChIInChI=1S/C19H18F2N2O2S2/c1-2-13-9-22-17(25-13)11-26-19-10-23-18(27-19)7-6-12(24)8-14-15(20)4-3-5-16(14)21/h3-5,9-10H,2,6-8,11H2,1H3
InChIKeyAQJHEIDYIWIBAT-UHFFFAOYSA-N
XLogP5.01
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.50
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-4-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]butan-2-one?
The IUPAC name of 1-(2,6-difluorophenyl)-4-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]butan-2-one (CID 142070048) is 1-(2,6-difluorophenyl)-4-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]butan-2-one.
What is the SMILES notation for 1-(2,6-difluorophenyl)-4-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]butan-2-one?
The canonical SMILES for 1-(2,6-difluorophenyl)-4-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]butan-2-one is CCc1cnc(CSc2cnc(CCC(=O)Cc3c(F)cccc3F)s2)o1.
What is the InChIKey of 1-(2,6-difluorophenyl)-4-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]butan-2-one?
The InChIKey is AQJHEIDYIWIBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N2O2S2/c1-2-13-9-22-17(25-13)11-26-19-10-23-18(27-19)7-6-12(24)8-14-15(20)4-3-5-16(14)21/h3-5,9-10H,2,6-8,11H2,1H3.
What are the key properties of 1-(2,6-difluorophenyl)-4-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]butan-2-one?
1-(2,6-difluorophenyl)-4-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]butan-2-one has a molecular weight of 408.50 g/mol, XLogP of 5.01, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-4-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]butan-2-one is sourced from PubChem (CID 142070048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).