ethyl 2-(4,4-difluorocyclohexyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate

C14H19F2NO3S — CID 59295487

IUPACethyl 2-(4,4-difluorocyclohexyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(C2CCC(F)(F)CC2)nc1COC
InChIInChI=1S/C14H19F2NO3S/c1-3-20-13(18)11-10(8-19-2)17-12(21-11)9-4-6-14(15,16)7-5-9/h9H,3-8H2,1-2H3
InChIKeyUVJFRLCBYLTBGY-UHFFFAOYSA-N
MW319.37 g/mol
LogP3.76
Rot. Bonds5

About ethyl 2-(4,4-difluorocyclohexyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate

ethyl 2-(4,4-difluorocyclohexyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate (PubChem CID 59295487) has the molecular formula C14H19F2NO3S and a molecular weight of 319.37 g/mol. Its IUPAC name is ethyl 2-(4,4-difluorocyclohexyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4,4-difluorocyclohexyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate
PubChem CID59295487
Molecular FormulaC14H19F2NO3S
Molecular Weight319.37 g/mol
Exact Mass319.11
IUPAC Nameethyl 2-(4,4-difluorocyclohexyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(C2CCC(F)(F)CC2)nc1COC
InChIInChI=1S/C14H19F2NO3S/c1-3-20-13(18)11-10(8-19-2)17-12(21-11)9-4-6-14(15,16)7-5-9/h9H,3-8H2,1-2H3
InChIKeyUVJFRLCBYLTBGY-UHFFFAOYSA-N
XLogP3.76
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4,4-difluorocyclohexyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-(4,4-difluorocyclohexyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate (CID 59295487) is ethyl 2-(4,4-difluorocyclohexyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(4,4-difluorocyclohexyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-(4,4-difluorocyclohexyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(C2CCC(F)(F)CC2)nc1COC.
What is the InChIKey of ethyl 2-(4,4-difluorocyclohexyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate?
The InChIKey is UVJFRLCBYLTBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO3S/c1-3-20-13(18)11-10(8-19-2)17-12(21-11)9-4-6-14(15,16)7-5-9/h9H,3-8H2,1-2H3.
What are the key properties of ethyl 2-(4,4-difluorocyclohexyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate?
ethyl 2-(4,4-difluorocyclohexyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate has a molecular weight of 319.37 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,4-difluorocyclohexyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 59295487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).