methyl 2-[4-(difluoromethyl)phenyl]-1,3-thiazole-5-carboxylate

C12H9F2NO2S — CID 115524717

IUPACmethyl 2-[4-(difluoromethyl)phenyl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(-c2ccc(C(F)F)cc2)s1
InChIInChI=1S/C12H9F2NO2S/c1-17-12(16)9-6-15-11(18-9)8-4-2-7(3-5-8)10(13)14/h2-6,10H,1H3
InChIKeyFEWKTCZHYIBGAC-UHFFFAOYSA-N
MW269.27 g/mol
LogP3.53
Rot. Bonds3

About methyl 2-[4-(difluoromethyl)phenyl]-1,3-thiazole-5-carboxylate

methyl 2-[4-(difluoromethyl)phenyl]-1,3-thiazole-5-carboxylate (PubChem CID 115524717) has the molecular formula C12H9F2NO2S and a molecular weight of 269.27 g/mol. Its IUPAC name is methyl 2-[4-(difluoromethyl)phenyl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(difluoromethyl)phenyl]-1,3-thiazole-5-carboxylate
PubChem CID115524717
Molecular FormulaC12H9F2NO2S
Molecular Weight269.27 g/mol
Exact Mass269.03
IUPAC Namemethyl 2-[4-(difluoromethyl)phenyl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(-c2ccc(C(F)F)cc2)s1
InChIInChI=1S/C12H9F2NO2S/c1-17-12(16)9-6-15-11(18-9)8-4-2-7(3-5-8)10(13)14/h2-6,10H,1H3
InChIKeyFEWKTCZHYIBGAC-UHFFFAOYSA-N
XLogP3.53
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(difluoromethyl)phenyl]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[4-(difluoromethyl)phenyl]-1,3-thiazole-5-carboxylate (CID 115524717) is methyl 2-[4-(difluoromethyl)phenyl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[4-(difluoromethyl)phenyl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[4-(difluoromethyl)phenyl]-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(-c2ccc(C(F)F)cc2)s1.
What is the InChIKey of methyl 2-[4-(difluoromethyl)phenyl]-1,3-thiazole-5-carboxylate?
The InChIKey is FEWKTCZHYIBGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2NO2S/c1-17-12(16)9-6-15-11(18-9)8-4-2-7(3-5-8)10(13)14/h2-6,10H,1H3.
What are the key properties of methyl 2-[4-(difluoromethyl)phenyl]-1,3-thiazole-5-carboxylate?
methyl 2-[4-(difluoromethyl)phenyl]-1,3-thiazole-5-carboxylate has a molecular weight of 269.27 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(difluoromethyl)phenyl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 115524717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).