4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazole-5-carbonitrile

C9H7F3N2OS2 — CID 151479893

IUPAC4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazole-5-carbonitrile
SMILESCOc1nc(SCCC(F)=C(F)F)sc1C#N
InChIInChI=1S/C9H7F3N2OS2/c1-15-8-6(4-13)17-9(14-8)16-3-2-5(10)7(11)12/h2-3H2,1H3
InChIKeyPMFZQVGICLFQFJ-UHFFFAOYSA-N
MW280.30 g/mol
LogP3.58
Rot. Bonds5

About 4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazole-5-carbonitrile

4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazole-5-carbonitrile (PubChem CID 151479893) has the molecular formula C9H7F3N2OS2 and a molecular weight of 280.30 g/mol. Its IUPAC name is 4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazole-5-carbonitrile
PubChem CID151479893
Molecular FormulaC9H7F3N2OS2
Molecular Weight280.30 g/mol
Exact Mass280.00
IUPAC Name4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazole-5-carbonitrile
SMILESCOc1nc(SCCC(F)=C(F)F)sc1C#N
InChIInChI=1S/C9H7F3N2OS2/c1-15-8-6(4-13)17-9(14-8)16-3-2-5(10)7(11)12/h2-3H2,1H3
InChIKeyPMFZQVGICLFQFJ-UHFFFAOYSA-N
XLogP3.58
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazole-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazole-5-carbonitrile (CID 151479893) is 4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazole-5-carbonitrile is COc1nc(SCCC(F)=C(F)F)sc1C#N.
What is the InChIKey of 4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is PMFZQVGICLFQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2OS2/c1-15-8-6(4-13)17-9(14-8)16-3-2-5(10)7(11)12/h2-3H2,1H3.
What are the key properties of 4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazole-5-carbonitrile?
4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 280.30 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 151479893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).