ethyl 2-(2,2-difluorocyclopropyl)-4-(2-methylpropanoyl)-1,3-thiazole-5-carboxylate

C13H15F2NO3S — CID 163219382

IUPACethyl 2-(2,2-difluorocyclopropyl)-4-(2-methylpropanoyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(C2CC2(F)F)nc1C(=O)C(C)C
InChIInChI=1S/C13H15F2NO3S/c1-4-19-12(18)10-8(9(17)6(2)3)16-11(20-10)7-5-13(7,14)15/h6-7H,4-5H2,1-3H3
InChIKeyRDCJXIYTDFNXBU-UHFFFAOYSA-N
MW303.33 g/mol
LogP3.28
Rot. Bonds5

About ethyl 2-(2,2-difluorocyclopropyl)-4-(2-methylpropanoyl)-1,3-thiazole-5-carboxylate

ethyl 2-(2,2-difluorocyclopropyl)-4-(2-methylpropanoyl)-1,3-thiazole-5-carboxylate (PubChem CID 163219382) has the molecular formula C13H15F2NO3S and a molecular weight of 303.33 g/mol. Its IUPAC name is ethyl 2-(2,2-difluorocyclopropyl)-4-(2-methylpropanoyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2,2-difluorocyclopropyl)-4-(2-methylpropanoyl)-1,3-thiazole-5-carboxylate
PubChem CID163219382
Molecular FormulaC13H15F2NO3S
Molecular Weight303.33 g/mol
Exact Mass303.07
IUPAC Nameethyl 2-(2,2-difluorocyclopropyl)-4-(2-methylpropanoyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(C2CC2(F)F)nc1C(=O)C(C)C
InChIInChI=1S/C13H15F2NO3S/c1-4-19-12(18)10-8(9(17)6(2)3)16-11(20-10)7-5-13(7,14)15/h6-7H,4-5H2,1-3H3
InChIKeyRDCJXIYTDFNXBU-UHFFFAOYSA-N
XLogP3.28
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-(2,2-difluorocyclopropyl)-4-(2-methylpropanoyl)-1,3-thiazole-5-carboxylate 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 ethyl 2-(2,2-difluorocyclopropyl)-4-(2-methylpropanoyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-(2,2-difluorocyclopropyl)-4-(2-methylpropanoyl)-1,3-thiazole-5-carboxylate (CID 163219382) is ethyl 2-(2,2-difluorocyclopropyl)-4-(2-methylpropanoyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(2,2-difluorocyclopropyl)-4-(2-methylpropanoyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-(2,2-difluorocyclopropyl)-4-(2-methylpropanoyl)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(C2CC2(F)F)nc1C(=O)C(C)C.
What is the InChIKey of ethyl 2-(2,2-difluorocyclopropyl)-4-(2-methylpropanoyl)-1,3-thiazole-5-carboxylate?
The InChIKey is RDCJXIYTDFNXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO3S/c1-4-19-12(18)10-8(9(17)6(2)3)16-11(20-10)7-5-13(7,14)15/h6-7H,4-5H2,1-3H3.
What are the key properties of ethyl 2-(2,2-difluorocyclopropyl)-4-(2-methylpropanoyl)-1,3-thiazole-5-carboxylate?
ethyl 2-(2,2-difluorocyclopropyl)-4-(2-methylpropanoyl)-1,3-thiazole-5-carboxylate has a molecular weight of 303.33 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,2-difluorocyclopropyl)-4-(2-methylpropanoyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 163219382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).