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

C21H18FNO4S — CID 7966259

IUPAC[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCc2csc(-c3ccc(F)cc3)n2)cc1OC
InChIInChI=1S/C21H18FNO4S/c1-25-18-9-3-14(11-19(18)26-2)4-10-20(24)27-12-17-13-28-21(23-17)15-5-7-16(22)8-6-15/h3-11,13H,12H2,1-2H3/b10-4+
InChIKeySJGWGWZGGGUIAK-ONNFQVAWSA-N
MW399.44 g/mol
LogP4.72
Rot. Bonds7

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

[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 7966259) has the molecular formula C21H18FNO4S and a molecular weight of 399.44 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
PubChem CID7966259
Molecular FormulaC21H18FNO4S
Molecular Weight399.44 g/mol
Exact Mass399.09
IUPAC Name[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCc2csc(-c3ccc(F)cc3)n2)cc1OC
InChIInChI=1S/C21H18FNO4S/c1-25-18-9-3-14(11-19(18)26-2)4-10-20(24)27-12-17-13-28-21(23-17)15-5-7-16(22)8-6-15/h3-11,13H,12H2,1-2H3/b10-4+
InChIKeySJGWGWZGGGUIAK-ONNFQVAWSA-N
XLogP4.72
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253477
(E)-3-(3,4-dimethoxyphenyl)-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]prop-2-enamide
CID 7522136
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-fluoro-2-methoxybenzoate
CID 31221439
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl (E)-3-thiophen-2-ylprop-2-enoate
CID 8653895
(2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 7793722
[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 32738933
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2,3,4-trimethoxybenzoate
CID 8611531
(2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8675129
(2-phenyl-1,3-thiazol-4-yl)methyl 3-phenylprop-2-enoate
CID 3675548
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7485707
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-quinolin-2-ylprop-2-enoate
CID 71953116

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (CID 7966259) is [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)OCc2csc(-c3ccc(F)cc3)n2)cc1OC.
What is the InChIKey of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is SJGWGWZGGGUIAK-ONNFQVAWSA-N. The full InChI is InChI=1S/C21H18FNO4S/c1-25-18-9-3-14(11-19(18)26-2)4-10-20(24)27-12-17-13-28-21(23-17)15-5-7-16(22)8-6-15/h3-11,13H,12H2,1-2H3/b10-4+.
What are the key properties of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 399.44 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7966259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).