ethyl 5-(1,1-difluoroethyl)-2-(formamidomethyl)-1,3-thiazole-4-carboxylate

C10H12F2N2O3S — CID 142621164

IUPACethyl 5-(1,1-difluoroethyl)-2-(formamidomethyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(CNC=O)sc1C(C)(F)F
InChIInChI=1S/C10H12F2N2O3S/c1-3-17-9(16)7-8(10(2,11)12)18-6(14-7)4-13-5-15/h5H,3-4H2,1-2H3,(H,13,15)
InChIKeyGLWBUHLDEAAQJR-UHFFFAOYSA-N
MW278.28 g/mol
LogP1.68
Rot. Bonds6

About ethyl 5-(1,1-difluoroethyl)-2-(formamidomethyl)-1,3-thiazole-4-carboxylate

ethyl 5-(1,1-difluoroethyl)-2-(formamidomethyl)-1,3-thiazole-4-carboxylate (PubChem CID 142621164) has the molecular formula C10H12F2N2O3S and a molecular weight of 278.28 g/mol. Its IUPAC name is ethyl 5-(1,1-difluoroethyl)-2-(formamidomethyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(1,1-difluoroethyl)-2-(formamidomethyl)-1,3-thiazole-4-carboxylate
PubChem CID142621164
Molecular FormulaC10H12F2N2O3S
Molecular Weight278.28 g/mol
Exact Mass278.05
IUPAC Nameethyl 5-(1,1-difluoroethyl)-2-(formamidomethyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(CNC=O)sc1C(C)(F)F
InChIInChI=1S/C10H12F2N2O3S/c1-3-17-9(16)7-8(10(2,11)12)18-6(14-7)4-13-5-15/h5H,3-4H2,1-2H3,(H,13,15)
InChIKeyGLWBUHLDEAAQJR-UHFFFAOYSA-N
XLogP1.68
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1,1-difluoroethyl)-2-(formamidomethyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-(1,1-difluoroethyl)-2-(formamidomethyl)-1,3-thiazole-4-carboxylate (CID 142621164) is ethyl 5-(1,1-difluoroethyl)-2-(formamidomethyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(1,1-difluoroethyl)-2-(formamidomethyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-(1,1-difluoroethyl)-2-(formamidomethyl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(CNC=O)sc1C(C)(F)F.
What is the InChIKey of ethyl 5-(1,1-difluoroethyl)-2-(formamidomethyl)-1,3-thiazole-4-carboxylate?
The InChIKey is GLWBUHLDEAAQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2N2O3S/c1-3-17-9(16)7-8(10(2,11)12)18-6(14-7)4-13-5-15/h5H,3-4H2,1-2H3,(H,13,15).
What are the key properties of ethyl 5-(1,1-difluoroethyl)-2-(formamidomethyl)-1,3-thiazole-4-carboxylate?
ethyl 5-(1,1-difluoroethyl)-2-(formamidomethyl)-1,3-thiazole-4-carboxylate has a molecular weight of 278.28 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1,1-difluoroethyl)-2-(formamidomethyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 142621164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).