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

C12H16F2N2O3S — CID 174907672

IUPACethyl 5-[2-(1,1-difluoroethyl)morpholin-4-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1ncsc1N1CCOC(C(C)(F)F)C1
InChIInChI=1S/C12H16F2N2O3S/c1-3-18-11(17)9-10(20-7-15-9)16-4-5-19-8(6-16)12(2,13)14/h7-8H,3-6H2,1-2H3
InChIKeyHLQXADYHTLZNND-UHFFFAOYSA-N
MW306.33 g/mol
LogP2.18
Rot. Bonds4

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

ethyl 5-[2-(1,1-difluoroethyl)morpholin-4-yl]-1,3-thiazole-4-carboxylate (PubChem CID 174907672) has the molecular formula C12H16F2N2O3S and a molecular weight of 306.33 g/mol. Its IUPAC name is ethyl 5-[2-(1,1-difluoroethyl)morpholin-4-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(1,1-difluoroethyl)morpholin-4-yl]-1,3-thiazole-4-carboxylate
PubChem CID174907672
Molecular FormulaC12H16F2N2O3S
Molecular Weight306.33 g/mol
Exact Mass306.08
IUPAC Nameethyl 5-[2-(1,1-difluoroethyl)morpholin-4-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1ncsc1N1CCOC(C(C)(F)F)C1
InChIInChI=1S/C12H16F2N2O3S/c1-3-18-11(17)9-10(20-7-15-9)16-4-5-19-8(6-16)12(2,13)14/h7-8H,3-6H2,1-2H3
InChIKeyHLQXADYHTLZNND-UHFFFAOYSA-N
XLogP2.18
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 ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(1,1-difluoroethyl)morpholin-4-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-[2-(1,1-difluoroethyl)morpholin-4-yl]-1,3-thiazole-4-carboxylate (CID 174907672) is ethyl 5-[2-(1,1-difluoroethyl)morpholin-4-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[2-(1,1-difluoroethyl)morpholin-4-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-[2-(1,1-difluoroethyl)morpholin-4-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1ncsc1N1CCOC(C(C)(F)F)C1.
What is the InChIKey of ethyl 5-[2-(1,1-difluoroethyl)morpholin-4-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is HLQXADYHTLZNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O3S/c1-3-18-11(17)9-10(20-7-15-9)16-4-5-19-8(6-16)12(2,13)14/h7-8H,3-6H2,1-2H3.
What are the key properties of ethyl 5-[2-(1,1-difluoroethyl)morpholin-4-yl]-1,3-thiazole-4-carboxylate?
ethyl 5-[2-(1,1-difluoroethyl)morpholin-4-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 306.33 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(1,1-difluoroethyl)morpholin-4-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 174907672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).