3-[3-(5-fluoro-2-methoxyphenyl)-2-oxo-1,3-thiazol-4-yl]-N-[(E)-4-thiophen-2-ylbut-3-enyl]benzamide

C25H21FN2O3S2 — CID 175369785

IUPAC3-[3-(5-fluoro-2-methoxyphenyl)-2-oxo-1,3-thiazol-4-yl]-N-[(E)-4-thiophen-2-ylbut-3-enyl]benzamide
SMILESCOc1ccc(F)cc1-n1c(-c2cccc(C(=O)NCC/C=C/c3cccs3)c2)csc1=O
InChIInChI=1S/C25H21FN2O3S2/c1-31-23-11-10-19(26)15-21(23)28-22(16-33-25(28)30)17-6-4-7-18(14-17)24(29)27-12-3-2-8-20-9-5-13-32-20/h2,4-11,13-16H,3,12H2,1H3,(H,27,29)/b8-2+
InChIKeyQWMOLOUXNWECEE-KRXBUXKQSA-N
MW480.59 g/mol
LogP5.61
Rot. Bonds8

About 3-[3-(5-fluoro-2-methoxyphenyl)-2-oxo-1,3-thiazol-4-yl]-N-[(E)-4-thiophen-2-ylbut-3-enyl]benzamide

3-[3-(5-fluoro-2-methoxyphenyl)-2-oxo-1,3-thiazol-4-yl]-N-[(E)-4-thiophen-2-ylbut-3-enyl]benzamide (PubChem CID 175369785) has the molecular formula C25H21FN2O3S2 and a molecular weight of 480.59 g/mol. Its IUPAC name is 3-[3-(5-fluoro-2-methoxyphenyl)-2-oxo-1,3-thiazol-4-yl]-N-[(E)-4-thiophen-2-ylbut-3-enyl]benzamide.

Molecular Properties

Compound Name3-[3-(5-fluoro-2-methoxyphenyl)-2-oxo-1,3-thiazol-4-yl]-N-[(E)-4-thiophen-2-ylbut-3-enyl]benzamide
PubChem CID175369785
Molecular FormulaC25H21FN2O3S2
Molecular Weight480.59 g/mol
Exact Mass480.10
IUPAC Name3-[3-(5-fluoro-2-methoxyphenyl)-2-oxo-1,3-thiazol-4-yl]-N-[(E)-4-thiophen-2-ylbut-3-enyl]benzamide
SMILESCOc1ccc(F)cc1-n1c(-c2cccc(C(=O)NCC/C=C/c3cccs3)c2)csc1=O
InChIInChI=1S/C25H21FN2O3S2/c1-31-23-11-10-19(26)15-21(23)28-22(16-33-25(28)30)17-6-4-7-18(14-17)24(29)27-12-3-2-8-20-9-5-13-32-20/h2,4-11,13-16H,3,12H2,1H3,(H,27,29)/b8-2+
InChIKeyQWMOLOUXNWECEE-KRXBUXKQSA-N
XLogP5.61
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.59
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4-fluoro-2-methoxyphenyl)-2-oxo-1,3-thiazol-4-yl]-N-(4-pyrazol-1-ylbutyl)benzamide
CID 175722412
3-[3-(2-methoxy-3-methylphenyl)-2-oxo-1,3-thiazol-4-yl]-N-(4-pyrazol-1-ylbutyl)benzamide
CID 175722436
3-[3-(4-chlorophenyl)-2-oxo-1,3-thiazol-4-yl]-N-(4-thiophen-2-ylbutyl)benzamide
CID 175369780
N-[2-[(3-chlorobenzoyl)amino]ethyl]-3-(5-fluoro-2-methoxyphenyl)benzamide
CID 134800977
N-ethyl-3-(4-fluoro-2-methoxyphenyl)benzamide
CID 56709113
3-fluoro-N-(thiophen-2-ylmethylideneamino)benzamide
CID 795193
3-[3-(2-methoxy-5-methylphenyl)-5-methyl-2-oxo-1,3-thiazol-4-yl]-N-(4-phenylbutyl)benzamide
CID 175217089
N-[(Z)-3-[2-(4-fluorophenyl)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethoxybenzamide
CID 100549227
[4-fluoro-2-(3-thiophen-2-ylprop-2-enoyl)phenyl] 3,4-dimethoxybenzoate
CID 2917544
3,4-diethoxy-N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]benzamide
CID 7518505
3-(dimethylamino)-N-[2-(5-fluoro-2-methoxyphenyl)ethyl]benzamide
CID 110795180
3-[6-[2-(3,4-dimethoxyphenyl)ethoxy]-2-pyridinyl]-N-(2-thiophen-2-ylethyl)benzamide
CID 58103361

Frequently Asked Questions

What is the IUPAC name of 3-[3-(5-fluoro-2-methoxyphenyl)-2-oxo-1,3-thiazol-4-yl]-N-[(E)-4-thiophen-2-ylbut-3-enyl]benzamide?
The IUPAC name of 3-[3-(5-fluoro-2-methoxyphenyl)-2-oxo-1,3-thiazol-4-yl]-N-[(E)-4-thiophen-2-ylbut-3-enyl]benzamide (CID 175369785) is 3-[3-(5-fluoro-2-methoxyphenyl)-2-oxo-1,3-thiazol-4-yl]-N-[(E)-4-thiophen-2-ylbut-3-enyl]benzamide.
What is the SMILES notation for 3-[3-(5-fluoro-2-methoxyphenyl)-2-oxo-1,3-thiazol-4-yl]-N-[(E)-4-thiophen-2-ylbut-3-enyl]benzamide?
The canonical SMILES for 3-[3-(5-fluoro-2-methoxyphenyl)-2-oxo-1,3-thiazol-4-yl]-N-[(E)-4-thiophen-2-ylbut-3-enyl]benzamide is COc1ccc(F)cc1-n1c(-c2cccc(C(=O)NCC/C=C/c3cccs3)c2)csc1=O.
What is the InChIKey of 3-[3-(5-fluoro-2-methoxyphenyl)-2-oxo-1,3-thiazol-4-yl]-N-[(E)-4-thiophen-2-ylbut-3-enyl]benzamide?
The InChIKey is QWMOLOUXNWECEE-KRXBUXKQSA-N. The full InChI is InChI=1S/C25H21FN2O3S2/c1-31-23-11-10-19(26)15-21(23)28-22(16-33-25(28)30)17-6-4-7-18(14-17)24(29)27-12-3-2-8-20-9-5-13-32-20/h2,4-11,13-16H,3,12H2,1H3,(H,27,29)/b8-2+.
What are the key properties of 3-[3-(5-fluoro-2-methoxyphenyl)-2-oxo-1,3-thiazol-4-yl]-N-[(E)-4-thiophen-2-ylbut-3-enyl]benzamide?
3-[3-(5-fluoro-2-methoxyphenyl)-2-oxo-1,3-thiazol-4-yl]-N-[(E)-4-thiophen-2-ylbut-3-enyl]benzamide has a molecular weight of 480.59 g/mol, XLogP of 5.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(5-fluoro-2-methoxyphenyl)-2-oxo-1,3-thiazol-4-yl]-N-[(E)-4-thiophen-2-ylbut-3-enyl]benzamide is sourced from PubChem (CID 175369785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).