N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(trifluoromethyl)benzamide

C21H17F3N2O4S — CID 5202454

IUPACN-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(trifluoromethyl)benzamide
SMILESCOc1ccc(C=C2SC(=O)N(CCNC(=O)c3ccc(C(F)(F)F)cc3)C2=O)cc1
InChIInChI=1S/C21H17F3N2O4S/c1-30-16-8-2-13(3-9-16)12-17-19(28)26(20(29)31-17)11-10-25-18(27)14-4-6-15(7-5-14)21(22,23)24/h2-9,12H,10-11H2,1H3,(H,25,27)
InChIKeyCCULDQZVCTYRCA-UHFFFAOYSA-N
MW450.44 g/mol
LogP4.18
Rot. Bonds6

About N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(trifluoromethyl)benzamide

N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(trifluoromethyl)benzamide (PubChem CID 5202454) has the molecular formula C21H17F3N2O4S and a molecular weight of 450.44 g/mol. Its IUPAC name is N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(trifluoromethyl)benzamide
PubChem CID5202454
Molecular FormulaC21H17F3N2O4S
Molecular Weight450.44 g/mol
Exact Mass450.09
IUPAC NameN-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(trifluoromethyl)benzamide
SMILESCOc1ccc(C=C2SC(=O)N(CCNC(=O)c3ccc(C(F)(F)F)cc3)C2=O)cc1
InChIInChI=1S/C21H17F3N2O4S/c1-30-16-8-2-13(3-9-16)12-17-19(28)26(20(29)31-17)11-10-25-18(27)14-4-6-15(7-5-14)21(22,23)24/h2-9,12H,10-11H2,1H3,(H,25,27)
InChIKeyCCULDQZVCTYRCA-UHFFFAOYSA-N
XLogP4.18
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.44
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(trifluoromethyl)benzamide 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

4-tert-butyl-N-[1-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-1-oxopropan-2-yl]benzamide
CID 6250150
N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(phenoxymethyl)benzamide
CID 3493419
N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-4-(trifluoromethoxy)benzamide
CID 5042173
4-fluoro-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 4812381
2-chloro-N-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 7945008
4-[(3,4-difluorophenyl)sulfonylamino]-N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 4311273
N-[1-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 3987202
N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-phenoxybenzamide
CID 4185163
2-chloro-4,5-difluoro-N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 3884895
N-[2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-ethoxybenzamide
CID 26202606
N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(trifluoromethyl)benzamide
CID 3923975
3-methoxy-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 7921251

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(trifluoromethyl)benzamide (CID 5202454) is N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(trifluoromethyl)benzamide is COc1ccc(C=C2SC(=O)N(CCNC(=O)c3ccc(C(F)(F)F)cc3)C2=O)cc1.
What is the InChIKey of N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(trifluoromethyl)benzamide?
The InChIKey is CCULDQZVCTYRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O4S/c1-30-16-8-2-13(3-9-16)12-17-19(28)26(20(29)31-17)11-10-25-18(27)14-4-6-15(7-5-14)21(22,23)24/h2-9,12H,10-11H2,1H3,(H,25,27).
What are the key properties of N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(trifluoromethyl)benzamide?
N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(trifluoromethyl)benzamide has a molecular weight of 450.44 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 5202454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).