ethyl 2-[[(4-fluorophenyl)sulfonyl-(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate

C17H21FN2O5S2 — CID 3997811

IUPACethyl 2-[[(4-fluorophenyl)sulfonyl-(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CN(CCCOC)S(=O)(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C17H21FN2O5S2/c1-3-25-17(21)15-12-26-16(19-15)11-20(9-4-10-24-2)27(22,23)14-7-5-13(18)6-8-14/h5-8,12H,3-4,9-11H2,1-2H3
InChIKeyPGEBSKRUFGPQDG-UHFFFAOYSA-N
MW416.50 g/mol
LogP2.69
Rot. Bonds10

About ethyl 2-[[(4-fluorophenyl)sulfonyl-(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate

ethyl 2-[[(4-fluorophenyl)sulfonyl-(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 3997811) has the molecular formula C17H21FN2O5S2 and a molecular weight of 416.50 g/mol. Its IUPAC name is ethyl 2-[[(4-fluorophenyl)sulfonyl-(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(4-fluorophenyl)sulfonyl-(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
PubChem CID3997811
Molecular FormulaC17H21FN2O5S2
Molecular Weight416.50 g/mol
Exact Mass416.09
IUPAC Nameethyl 2-[[(4-fluorophenyl)sulfonyl-(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CN(CCCOC)S(=O)(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C17H21FN2O5S2/c1-3-25-17(21)15-12-26-16(19-15)11-20(9-4-10-24-2)27(22,23)14-7-5-13(18)6-8-14/h5-8,12H,3-4,9-11H2,1-2H3
InChIKeyPGEBSKRUFGPQDG-UHFFFAOYSA-N
XLogP2.69
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[[(4-fluorophenyl)sulfonyl-(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(4-fluorophenyl)sulfonyl-(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[(4-fluorophenyl)sulfonyl-(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate (CID 3997811) is ethyl 2-[[(4-fluorophenyl)sulfonyl-(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[(4-fluorophenyl)sulfonyl-(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[(4-fluorophenyl)sulfonyl-(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(CN(CCCOC)S(=O)(=O)c2ccc(F)cc2)n1.
What is the InChIKey of ethyl 2-[[(4-fluorophenyl)sulfonyl-(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is PGEBSKRUFGPQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O5S2/c1-3-25-17(21)15-12-26-16(19-15)11-20(9-4-10-24-2)27(22,23)14-7-5-13(18)6-8-14/h5-8,12H,3-4,9-11H2,1-2H3.
What are the key properties of ethyl 2-[[(4-fluorophenyl)sulfonyl-(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[[(4-fluorophenyl)sulfonyl-(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 416.50 g/mol, XLogP of 2.69, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(4-fluorophenyl)sulfonyl-(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 3997811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).