(4,4-difluoro-3-methylbut-3-enyl) 2-phenyl-1,3-thiazole-5-carboxylate

C15H13F2NO2S — CID 69181822

IUPAC(4,4-difluoro-3-methylbut-3-enyl) 2-phenyl-1,3-thiazole-5-carboxylate
SMILESCC(CCOC(=O)c1cnc(-c2ccccc2)s1)=C(F)F
InChIInChI=1S/C15H13F2NO2S/c1-10(13(16)17)7-8-20-15(19)12-9-18-14(21-12)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3
InChIKeyUIZYNAMQKOHBEN-UHFFFAOYSA-N
MW309.34 g/mol
LogP4.53
Rot. Bonds5

About (4,4-difluoro-3-methylbut-3-enyl) 2-phenyl-1,3-thiazole-5-carboxylate

(4,4-difluoro-3-methylbut-3-enyl) 2-phenyl-1,3-thiazole-5-carboxylate (PubChem CID 69181822) has the molecular formula C15H13F2NO2S and a molecular weight of 309.34 g/mol. Its IUPAC name is (4,4-difluoro-3-methylbut-3-enyl) 2-phenyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name(4,4-difluoro-3-methylbut-3-enyl) 2-phenyl-1,3-thiazole-5-carboxylate
PubChem CID69181822
Molecular FormulaC15H13F2NO2S
Molecular Weight309.34 g/mol
Exact Mass309.06
IUPAC Name(4,4-difluoro-3-methylbut-3-enyl) 2-phenyl-1,3-thiazole-5-carboxylate
SMILESCC(CCOC(=O)c1cnc(-c2ccccc2)s1)=C(F)F
InChIInChI=1S/C15H13F2NO2S/c1-10(13(16)17)7-8-20-15(19)12-9-18-14(21-12)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3
InChIKeyUIZYNAMQKOHBEN-UHFFFAOYSA-N
XLogP4.53
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4,4-difluoro-3-methylbut-3-enyl) 2-phenyl-1,3-thiazole-5-carboxylate?
The IUPAC name of (4,4-difluoro-3-methylbut-3-enyl) 2-phenyl-1,3-thiazole-5-carboxylate (CID 69181822) is (4,4-difluoro-3-methylbut-3-enyl) 2-phenyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for (4,4-difluoro-3-methylbut-3-enyl) 2-phenyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for (4,4-difluoro-3-methylbut-3-enyl) 2-phenyl-1,3-thiazole-5-carboxylate is CC(CCOC(=O)c1cnc(-c2ccccc2)s1)=C(F)F.
What is the InChIKey of (4,4-difluoro-3-methylbut-3-enyl) 2-phenyl-1,3-thiazole-5-carboxylate?
The InChIKey is UIZYNAMQKOHBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2NO2S/c1-10(13(16)17)7-8-20-15(19)12-9-18-14(21-12)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3.
What are the key properties of (4,4-difluoro-3-methylbut-3-enyl) 2-phenyl-1,3-thiazole-5-carboxylate?
(4,4-difluoro-3-methylbut-3-enyl) 2-phenyl-1,3-thiazole-5-carboxylate has a molecular weight of 309.34 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoro-3-methylbut-3-enyl) 2-phenyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 69181822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).