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

C15H15F2NO2S — CID 59556375

IUPACethyl 2-[4-(1,1-difluoroethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc(C(C)(F)F)cc2)nc1C
InChIInChI=1S/C15H15F2NO2S/c1-4-20-14(19)12-9(2)18-13(21-12)10-5-7-11(8-6-10)15(3,16)17/h5-8H,4H2,1-3H3
InChIKeyAJTOBVZUULNHBD-UHFFFAOYSA-N
MW311.35 g/mol
LogP4.41
Rot. Bonds4

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

ethyl 2-[4-(1,1-difluoroethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 59556375) has the molecular formula C15H15F2NO2S and a molecular weight of 311.35 g/mol. Its IUPAC name is ethyl 2-[4-(1,1-difluoroethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(1,1-difluoroethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID59556375
Molecular FormulaC15H15F2NO2S
Molecular Weight311.35 g/mol
Exact Mass311.08
IUPAC Nameethyl 2-[4-(1,1-difluoroethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc(C(C)(F)F)cc2)nc1C
InChIInChI=1S/C15H15F2NO2S/c1-4-20-14(19)12-9(2)18-13(21-12)10-5-7-11(8-6-10)15(3,16)17/h5-8H,4H2,1-3H3
InChIKeyAJTOBVZUULNHBD-UHFFFAOYSA-N
XLogP4.41
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(1,1-difluoroethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[4-(1,1-difluoroethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylate (CID 59556375) is ethyl 2-[4-(1,1-difluoroethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[4-(1,1-difluoroethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[4-(1,1-difluoroethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(-c2ccc(C(C)(F)F)cc2)nc1C.
What is the InChIKey of ethyl 2-[4-(1,1-difluoroethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is AJTOBVZUULNHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2NO2S/c1-4-20-14(19)12-9(2)18-13(21-12)10-5-7-11(8-6-10)15(3,16)17/h5-8H,4H2,1-3H3.
What are the key properties of ethyl 2-[4-(1,1-difluoroethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[4-(1,1-difluoroethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 311.35 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(1,1-difluoroethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 59556375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).