ethyl 3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-4-fluorobenzoate

C18H16FNO2S — CID 139773651

IUPACethyl 3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-4-fluorobenzoate
SMILESCCOC(=O)c1ccc(F)c(C#Cc2nc(C3CCC3)cs2)c1
InChIInChI=1S/C18H16FNO2S/c1-2-22-18(21)14-6-8-15(19)13(10-14)7-9-17-20-16(11-23-17)12-4-3-5-12/h6,8,10-12H,2-5H2,1H3
InChIKeyKYEZBUCMKHRPHZ-UHFFFAOYSA-N
MW329.40 g/mol
LogP4.13
Rot. Bonds3

About ethyl 3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-4-fluorobenzoate

ethyl 3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-4-fluorobenzoate (PubChem CID 139773651) has the molecular formula C18H16FNO2S and a molecular weight of 329.40 g/mol. Its IUPAC name is ethyl 3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-4-fluorobenzoate.

Molecular Properties

Compound Nameethyl 3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-4-fluorobenzoate
PubChem CID139773651
Molecular FormulaC18H16FNO2S
Molecular Weight329.40 g/mol
Exact Mass329.09
IUPAC Nameethyl 3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-4-fluorobenzoate
SMILESCCOC(=O)c1ccc(F)c(C#Cc2nc(C3CCC3)cs2)c1
InChIInChI=1S/C18H16FNO2S/c1-2-22-18(21)14-6-8-15(19)13(10-14)7-9-17-20-16(11-23-17)12-4-3-5-12/h6,8,10-12H,2-5H2,1H3
InChIKeyKYEZBUCMKHRPHZ-UHFFFAOYSA-N
XLogP4.13
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-4-fluorobenzoate 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 3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-4-fluorobenzoate?
The IUPAC name of ethyl 3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-4-fluorobenzoate (CID 139773651) is ethyl 3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-4-fluorobenzoate.
What is the SMILES notation for ethyl 3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-4-fluorobenzoate?
The canonical SMILES for ethyl 3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-4-fluorobenzoate is CCOC(=O)c1ccc(F)c(C#Cc2nc(C3CCC3)cs2)c1.
What is the InChIKey of ethyl 3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-4-fluorobenzoate?
The InChIKey is KYEZBUCMKHRPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO2S/c1-2-22-18(21)14-6-8-15(19)13(10-14)7-9-17-20-16(11-23-17)12-4-3-5-12/h6,8,10-12H,2-5H2,1H3.
What are the key properties of ethyl 3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-4-fluorobenzoate?
ethyl 3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-4-fluorobenzoate has a molecular weight of 329.40 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-4-fluorobenzoate is sourced from PubChem (CID 139773651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).