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

C17H19F2NO2S — CID 149230336

IUPACethyl 2-[5-(2,4-difluorophenyl)pentyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CCCCCc2ccc(F)cc2F)n1
InChIInChI=1S/C17H19F2NO2S/c1-2-22-17(21)15-11-23-16(20-15)7-5-3-4-6-12-8-9-13(18)10-14(12)19/h8-11H,2-7H2,1H3
InChIKeyXKEITQOOOFCYTB-UHFFFAOYSA-N
MW339.41 g/mol
LogP4.55
Rot. Bonds8

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

ethyl 2-[5-(2,4-difluorophenyl)pentyl]-1,3-thiazole-4-carboxylate (PubChem CID 149230336) has the molecular formula C17H19F2NO2S and a molecular weight of 339.41 g/mol. Its IUPAC name is ethyl 2-[5-(2,4-difluorophenyl)pentyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[5-(2,4-difluorophenyl)pentyl]-1,3-thiazole-4-carboxylate
PubChem CID149230336
Molecular FormulaC17H19F2NO2S
Molecular Weight339.41 g/mol
Exact Mass339.11
IUPAC Nameethyl 2-[5-(2,4-difluorophenyl)pentyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CCCCCc2ccc(F)cc2F)n1
InChIInChI=1S/C17H19F2NO2S/c1-2-22-17(21)15-11-23-16(20-15)7-5-3-4-6-12-8-9-13(18)10-14(12)19/h8-11H,2-7H2,1H3
InChIKeyXKEITQOOOFCYTB-UHFFFAOYSA-N
XLogP4.55
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 54.55
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-(2,4-difluorophenyl)pentyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[5-(2,4-difluorophenyl)pentyl]-1,3-thiazole-4-carboxylate (CID 149230336) is ethyl 2-[5-(2,4-difluorophenyl)pentyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[5-(2,4-difluorophenyl)pentyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[5-(2,4-difluorophenyl)pentyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(CCCCCc2ccc(F)cc2F)n1.
What is the InChIKey of ethyl 2-[5-(2,4-difluorophenyl)pentyl]-1,3-thiazole-4-carboxylate?
The InChIKey is XKEITQOOOFCYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2NO2S/c1-2-22-17(21)15-11-23-16(20-15)7-5-3-4-6-12-8-9-13(18)10-14(12)19/h8-11H,2-7H2,1H3.
What are the key properties of ethyl 2-[5-(2,4-difluorophenyl)pentyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[5-(2,4-difluorophenyl)pentyl]-1,3-thiazole-4-carboxylate has a molecular weight of 339.41 g/mol, XLogP of 4.55, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(2,4-difluorophenyl)pentyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 149230336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).