[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl (E)-3-thiophen-2-ylprop-2-enoate

C17H12FNO2S2 — CID 8653895

IUPAC[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl (E)-3-thiophen-2-ylprop-2-enoate
SMILESO=C(/C=C/c1cccs1)OCc1csc(-c2ccc(F)cc2)n1
InChIInChI=1S/C17H12FNO2S2/c18-13-5-3-12(4-6-13)17-19-14(11-23-17)10-21-16(20)8-7-15-2-1-9-22-15/h1-9,11H,10H2/b8-7+
InChIKeyJPBIYZVCOVPDTO-BQYQJAHWSA-N
MW345.42 g/mol
LogP4.77
Rot. Bonds5

About [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl (E)-3-thiophen-2-ylprop-2-enoate

[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl (E)-3-thiophen-2-ylprop-2-enoate (PubChem CID 8653895) has the molecular formula C17H12FNO2S2 and a molecular weight of 345.42 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl (E)-3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl (E)-3-thiophen-2-ylprop-2-enoate
PubChem CID8653895
Molecular FormulaC17H12FNO2S2
Molecular Weight345.42 g/mol
Exact Mass345.03
IUPAC Name[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl (E)-3-thiophen-2-ylprop-2-enoate
SMILESO=C(/C=C/c1cccs1)OCc1csc(-c2ccc(F)cc2)n1
InChIInChI=1S/C17H12FNO2S2/c18-13-5-3-12(4-6-13)17-19-14(11-23-17)10-21-16(20)8-7-15-2-1-9-22-15/h1-9,11H,10H2/b8-7+
InChIKeyJPBIYZVCOVPDTO-BQYQJAHWSA-N
XLogP4.77
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861532
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-quinolin-2-ylprop-2-enoate
CID 71953116
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7966259
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7485707
(2-phenyl-1,3-thiazol-4-yl)methyl 3-phenylprop-2-enoate
CID 3675548
[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl 3-thiophen-2-ylprop-2-enoate
CID 71962025
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate
CID 8651891
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-(thiophen-2-ylsulfonylamino)propanoate
CID 31276009
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-amino-4-fluorobenzoate
CID 16612092
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-(4-fluorophenyl)imidazole-4-carboxylate
CID 31710897
(2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7904987
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7550414

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl (E)-3-thiophen-2-ylprop-2-enoate?
The IUPAC name of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl (E)-3-thiophen-2-ylprop-2-enoate (CID 8653895) is [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl (E)-3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl (E)-3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl (E)-3-thiophen-2-ylprop-2-enoate is O=C(/C=C/c1cccs1)OCc1csc(-c2ccc(F)cc2)n1.
What is the InChIKey of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl (E)-3-thiophen-2-ylprop-2-enoate?
The InChIKey is JPBIYZVCOVPDTO-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H12FNO2S2/c18-13-5-3-12(4-6-13)17-19-14(11-23-17)10-21-16(20)8-7-15-2-1-9-22-15/h1-9,11H,10H2/b8-7+.
What are the key properties of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl (E)-3-thiophen-2-ylprop-2-enoate?
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl (E)-3-thiophen-2-ylprop-2-enoate has a molecular weight of 345.42 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl (E)-3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 8653895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).