ethyl 2-[4-(4-fluorophenyl)-2-(hydroxymethyl)-1,3-oxazol-5-yl]-1,3-thiazole-4-carboxylate

C16H13FN2O4S — CID 58752269

IUPACethyl 2-[4-(4-fluorophenyl)-2-(hydroxymethyl)-1,3-oxazol-5-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-c2oc(CO)nc2-c2ccc(F)cc2)n1
InChIInChI=1S/C16H13FN2O4S/c1-2-22-16(21)11-8-24-15(18-11)14-13(19-12(7-20)23-14)9-3-5-10(17)6-4-9/h3-6,8,20H,2,7H2,1H3
InChIKeyKTZQUVNFCCBIMQ-UHFFFAOYSA-N
MW348.36 g/mol
LogP3.27
Rot. Bonds5

About ethyl 2-[4-(4-fluorophenyl)-2-(hydroxymethyl)-1,3-oxazol-5-yl]-1,3-thiazole-4-carboxylate

ethyl 2-[4-(4-fluorophenyl)-2-(hydroxymethyl)-1,3-oxazol-5-yl]-1,3-thiazole-4-carboxylate (PubChem CID 58752269) has the molecular formula C16H13FN2O4S and a molecular weight of 348.36 g/mol. Its IUPAC name is ethyl 2-[4-(4-fluorophenyl)-2-(hydroxymethyl)-1,3-oxazol-5-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(4-fluorophenyl)-2-(hydroxymethyl)-1,3-oxazol-5-yl]-1,3-thiazole-4-carboxylate
PubChem CID58752269
Molecular FormulaC16H13FN2O4S
Molecular Weight348.36 g/mol
Exact Mass348.06
IUPAC Nameethyl 2-[4-(4-fluorophenyl)-2-(hydroxymethyl)-1,3-oxazol-5-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-c2oc(CO)nc2-c2ccc(F)cc2)n1
InChIInChI=1S/C16H13FN2O4S/c1-2-22-16(21)11-8-24-15(18-11)14-13(19-12(7-20)23-14)9-3-5-10(17)6-4-9/h3-6,8,20H,2,7H2,1H3
InChIKeyKTZQUVNFCCBIMQ-UHFFFAOYSA-N
XLogP3.27
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[4-(4-fluorophenyl)-2-(hydroxymethyl)-1,3-oxazol-5-yl]-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

ethyl 2-[2-(bromomethyl)-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-1,3-thiazole-4-carboxylate
CID 58752198
2-[2-[[2-(ethylamino)ethylamino]methyl]-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 143320350
2-(2,4-difluorophenyl)-1,3-thiazole-4-carboxylic acid;ethyl 2-(2,4-difluorophenyl)-1,3-thiazole-4-carboxylate
CID 160576050
ethyl 2-(6-methyl-3-pyridinyl)-1,3-thiazole-4-carboxylate
CID 104822748
ethyl 2-[2-(hydroxymethyl)phenyl]-1,3-thiazole-4-carboxylate
CID 58924938
methyl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 67325329
[2-(4-fluorophenyl)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8837874
ethyl 2-(5-bromofuran-2-yl)-1,3-thiazole-4-carboxylate
CID 115280369
ethyl 2-(4-bromo-3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 114077100
ethyl 2-(3-bromo-4-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 115565697
[2-oxo-2-(propylamino)ethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824438
[2-(4-ethoxyphenyl)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824580

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-fluorophenyl)-2-(hydroxymethyl)-1,3-oxazol-5-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[4-(4-fluorophenyl)-2-(hydroxymethyl)-1,3-oxazol-5-yl]-1,3-thiazole-4-carboxylate (CID 58752269) is ethyl 2-[4-(4-fluorophenyl)-2-(hydroxymethyl)-1,3-oxazol-5-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[4-(4-fluorophenyl)-2-(hydroxymethyl)-1,3-oxazol-5-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[4-(4-fluorophenyl)-2-(hydroxymethyl)-1,3-oxazol-5-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(-c2oc(CO)nc2-c2ccc(F)cc2)n1.
What is the InChIKey of ethyl 2-[4-(4-fluorophenyl)-2-(hydroxymethyl)-1,3-oxazol-5-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is KTZQUVNFCCBIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O4S/c1-2-22-16(21)11-8-24-15(18-11)14-13(19-12(7-20)23-14)9-3-5-10(17)6-4-9/h3-6,8,20H,2,7H2,1H3.
What are the key properties of ethyl 2-[4-(4-fluorophenyl)-2-(hydroxymethyl)-1,3-oxazol-5-yl]-1,3-thiazole-4-carboxylate?
ethyl 2-[4-(4-fluorophenyl)-2-(hydroxymethyl)-1,3-oxazol-5-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 348.36 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-fluorophenyl)-2-(hydroxymethyl)-1,3-oxazol-5-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 58752269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).