ethyl 2-[5-(2-fluorophenyl)pentyl]-1,3-thiazole-4-carboxylate

C17H20FNO2S — CID 158679408

IUPACethyl 2-[5-(2-fluorophenyl)pentyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CCCCCc2ccccc2F)n1
InChIInChI=1S/C17H20FNO2S/c1-2-21-17(20)15-12-22-16(19-15)11-5-3-4-8-13-9-6-7-10-14(13)18/h6-7,9-10,12H,2-5,8,11H2,1H3
InChIKeyIEXURORMICNHIG-UHFFFAOYSA-N
MW321.42 g/mol
LogP4.41
Rot. Bonds8

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

ethyl 2-[5-(2-fluorophenyl)pentyl]-1,3-thiazole-4-carboxylate (PubChem CID 158679408) has the molecular formula C17H20FNO2S and a molecular weight of 321.42 g/mol. Its IUPAC name is ethyl 2-[5-(2-fluorophenyl)pentyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[5-(2-fluorophenyl)pentyl]-1,3-thiazole-4-carboxylate
PubChem CID158679408
Molecular FormulaC17H20FNO2S
Molecular Weight321.42 g/mol
Exact Mass321.12
IUPAC Nameethyl 2-[5-(2-fluorophenyl)pentyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CCCCCc2ccccc2F)n1
InChIInChI=1S/C17H20FNO2S/c1-2-21-17(20)15-12-22-16(19-15)11-5-3-4-8-13-9-6-7-10-14(13)18/h6-7,9-10,12H,2-5,8,11H2,1H3
InChIKeyIEXURORMICNHIG-UHFFFAOYSA-N
XLogP4.41
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(2-fluorophenyl)pentyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[5-(2-fluorophenyl)pentyl]-1,3-thiazole-4-carboxylate (CID 158679408) is ethyl 2-[5-(2-fluorophenyl)pentyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[5-(2-fluorophenyl)pentyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[5-(2-fluorophenyl)pentyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(CCCCCc2ccccc2F)n1.
What is the InChIKey of ethyl 2-[5-(2-fluorophenyl)pentyl]-1,3-thiazole-4-carboxylate?
The InChIKey is IEXURORMICNHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO2S/c1-2-21-17(20)15-12-22-16(19-15)11-5-3-4-8-13-9-6-7-10-14(13)18/h6-7,9-10,12H,2-5,8,11H2,1H3.
What are the key properties of ethyl 2-[5-(2-fluorophenyl)pentyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[5-(2-fluorophenyl)pentyl]-1,3-thiazole-4-carboxylate has a molecular weight of 321.42 g/mol, XLogP of 4.41, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(2-fluorophenyl)pentyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 158679408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).