[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl (E)-3-(2-ethoxyphenyl)prop-2-enoate

C22H20FNO4S — CID 8937694

IUPAC[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl (E)-3-(2-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccccc1/C=C/C(=O)OCc1csc(COc2ccc(F)cc2)n1
InChIInChI=1S/C22H20FNO4S/c1-2-26-20-6-4-3-5-16(20)7-12-22(25)28-13-18-15-29-21(24-18)14-27-19-10-8-17(23)9-11-19/h3-12,15H,2,13-14H2,1H3/b12-7+
InChIKeyZFTYXEHPCMQSRS-KPKJPENVSA-N
MW413.47 g/mol
LogP5.02
Rot. Bonds9

About [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl (E)-3-(2-ethoxyphenyl)prop-2-enoate

[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl (E)-3-(2-ethoxyphenyl)prop-2-enoate (PubChem CID 8937694) has the molecular formula C22H20FNO4S and a molecular weight of 413.47 g/mol. Its IUPAC name is [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl (E)-3-(2-ethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl (E)-3-(2-ethoxyphenyl)prop-2-enoate
PubChem CID8937694
Molecular FormulaC22H20FNO4S
Molecular Weight413.47 g/mol
Exact Mass413.11
IUPAC Name[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl (E)-3-(2-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccccc1/C=C/C(=O)OCc1csc(COc2ccc(F)cc2)n1
InChIInChI=1S/C22H20FNO4S/c1-2-26-20-6-4-3-5-16(20)7-12-22(25)28-13-18-15-29-21(24-18)14-27-19-10-8-17(23)9-11-19/h3-12,15H,2,13-14H2,1H3/b12-7+
InChIKeyZFTYXEHPCMQSRS-KPKJPENVSA-N
XLogP5.02
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.47
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl (E)-3-(2-ethoxyphenyl)prop-2-enoate with MolForge

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

Launch Full Analysis

Related Compounds

[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-(2-fluorophenyl)acetate
CID 55422373
[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 16596113
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7485707
[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
CID 16605270
4-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methoxy]benzaldehyde
CID 52554108
(E)-3-(2-ethoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 39369360
[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 55424099
(4-methylphenyl) (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 19207618
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861532
ethyl (E)-3-(2-butoxyphenyl)prop-2-enoate
CID 102534694
4-[(4-fluorophenoxy)methyl]-2-propyl-1,3-thiazole
CID 60773447
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-ethyl-N-(4-fluorophenyl)acetamide
CID 18272289

Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl (E)-3-(2-ethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl (E)-3-(2-ethoxyphenyl)prop-2-enoate (CID 8937694) is [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl (E)-3-(2-ethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl (E)-3-(2-ethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl (E)-3-(2-ethoxyphenyl)prop-2-enoate is CCOc1ccccc1/C=C/C(=O)OCc1csc(COc2ccc(F)cc2)n1.
What is the InChIKey of [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl (E)-3-(2-ethoxyphenyl)prop-2-enoate?
The InChIKey is ZFTYXEHPCMQSRS-KPKJPENVSA-N. The full InChI is InChI=1S/C22H20FNO4S/c1-2-26-20-6-4-3-5-16(20)7-12-22(25)28-13-18-15-29-21(24-18)14-27-19-10-8-17(23)9-11-19/h3-12,15H,2,13-14H2,1H3/b12-7+.
What are the key properties of [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl (E)-3-(2-ethoxyphenyl)prop-2-enoate?
[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl (E)-3-(2-ethoxyphenyl)prop-2-enoate has a molecular weight of 413.47 g/mol, XLogP of 5.02, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl (E)-3-(2-ethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8937694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).