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

C12H16F2N2O3S — CID 126482668

IUPACethyl 2-(1,1-difluoroethyl)-5-morpholin-4-yl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(C(C)(F)F)sc1N1CCOCC1
InChIInChI=1S/C12H16F2N2O3S/c1-3-19-10(17)8-9(16-4-6-18-7-5-16)20-11(15-8)12(2,13)14/h3-7H2,1-2H3
InChIKeyUNODWCSDDANSAN-UHFFFAOYSA-N
MW306.33 g/mol
LogP2.27
Rot. Bonds4

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

ethyl 2-(1,1-difluoroethyl)-5-morpholin-4-yl-1,3-thiazole-4-carboxylate (PubChem CID 126482668) has the molecular formula C12H16F2N2O3S and a molecular weight of 306.33 g/mol. Its IUPAC name is ethyl 2-(1,1-difluoroethyl)-5-morpholin-4-yl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(1,1-difluoroethyl)-5-morpholin-4-yl-1,3-thiazole-4-carboxylate
PubChem CID126482668
Molecular FormulaC12H16F2N2O3S
Molecular Weight306.33 g/mol
Exact Mass306.08
IUPAC Nameethyl 2-(1,1-difluoroethyl)-5-morpholin-4-yl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(C(C)(F)F)sc1N1CCOCC1
InChIInChI=1S/C12H16F2N2O3S/c1-3-19-10(17)8-9(16-4-6-18-7-5-16)20-11(15-8)12(2,13)14/h3-7H2,1-2H3
InChIKeyUNODWCSDDANSAN-UHFFFAOYSA-N
XLogP2.27
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,1-difluoroethyl)-5-morpholin-4-yl-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(1,1-difluoroethyl)-5-morpholin-4-yl-1,3-thiazole-4-carboxylate (CID 126482668) is ethyl 2-(1,1-difluoroethyl)-5-morpholin-4-yl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(1,1-difluoroethyl)-5-morpholin-4-yl-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(1,1-difluoroethyl)-5-morpholin-4-yl-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(C(C)(F)F)sc1N1CCOCC1.
What is the InChIKey of ethyl 2-(1,1-difluoroethyl)-5-morpholin-4-yl-1,3-thiazole-4-carboxylate?
The InChIKey is UNODWCSDDANSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O3S/c1-3-19-10(17)8-9(16-4-6-18-7-5-16)20-11(15-8)12(2,13)14/h3-7H2,1-2H3.
What are the key properties of ethyl 2-(1,1-difluoroethyl)-5-morpholin-4-yl-1,3-thiazole-4-carboxylate?
ethyl 2-(1,1-difluoroethyl)-5-morpholin-4-yl-1,3-thiazole-4-carboxylate has a molecular weight of 306.33 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,1-difluoroethyl)-5-morpholin-4-yl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 126482668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).