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

C17H21FN2O2S — CID 70349122

IUPACethyl 2-[[3-(3-fluorophenyl)propylamino]methyl]-5-methyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(CNCCCc2cccc(F)c2)sc1C
InChIInChI=1S/C17H21FN2O2S/c1-3-22-17(21)16-12(2)23-15(20-16)11-19-9-5-7-13-6-4-8-14(18)10-13/h4,6,8,10,19H,3,5,7,9,11H2,1-2H3
InChIKeyVFQDEGCXHUIEQG-UHFFFAOYSA-N
MW336.43 g/mol
LogP3.49
Rot. Bonds8

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

ethyl 2-[[3-(3-fluorophenyl)propylamino]methyl]-5-methyl-1,3-thiazole-4-carboxylate (PubChem CID 70349122) has the molecular formula C17H21FN2O2S and a molecular weight of 336.43 g/mol. Its IUPAC name is ethyl 2-[[3-(3-fluorophenyl)propylamino]methyl]-5-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[3-(3-fluorophenyl)propylamino]methyl]-5-methyl-1,3-thiazole-4-carboxylate
PubChem CID70349122
Molecular FormulaC17H21FN2O2S
Molecular Weight336.43 g/mol
Exact Mass336.13
IUPAC Nameethyl 2-[[3-(3-fluorophenyl)propylamino]methyl]-5-methyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(CNCCCc2cccc(F)c2)sc1C
InChIInChI=1S/C17H21FN2O2S/c1-3-22-17(21)16-12(2)23-15(20-16)11-19-9-5-7-13-6-4-8-14(18)10-13/h4,6,8,10,19H,3,5,7,9,11H2,1-2H3
InChIKeyVFQDEGCXHUIEQG-UHFFFAOYSA-N
XLogP3.49
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[3-(3-fluorophenyl)propylamino]methyl]-5-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[3-(3-fluorophenyl)propylamino]methyl]-5-methyl-1,3-thiazole-4-carboxylate (CID 70349122) is ethyl 2-[[3-(3-fluorophenyl)propylamino]methyl]-5-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[3-(3-fluorophenyl)propylamino]methyl]-5-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[3-(3-fluorophenyl)propylamino]methyl]-5-methyl-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(CNCCCc2cccc(F)c2)sc1C.
What is the InChIKey of ethyl 2-[[3-(3-fluorophenyl)propylamino]methyl]-5-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is VFQDEGCXHUIEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O2S/c1-3-22-17(21)16-12(2)23-15(20-16)11-19-9-5-7-13-6-4-8-14(18)10-13/h4,6,8,10,19H,3,5,7,9,11H2,1-2H3.
What are the key properties of ethyl 2-[[3-(3-fluorophenyl)propylamino]methyl]-5-methyl-1,3-thiazole-4-carboxylate?
ethyl 2-[[3-(3-fluorophenyl)propylamino]methyl]-5-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 336.43 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(3-fluorophenyl)propylamino]methyl]-5-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 70349122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).