N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-4-(trifluoromethoxy)benzamide

C20H15F3N2O4S — CID 5042173

IUPACN-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-4-(trifluoromethoxy)benzamide
SMILESO=C(NCCN1C(=O)SC(=Cc2ccccc2)C1=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H15F3N2O4S/c21-20(22,23)29-15-8-6-14(7-9-15)17(26)24-10-11-25-18(27)16(30-19(25)28)12-13-4-2-1-3-5-13/h1-9,12H,10-11H2,(H,24,26)
InChIKeyKGGROSYMXUBQEC-UHFFFAOYSA-N
MW436.41 g/mol
LogP4.05
Rot. Bonds6

About N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-4-(trifluoromethoxy)benzamide

N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-4-(trifluoromethoxy)benzamide (PubChem CID 5042173) has the molecular formula C20H15F3N2O4S and a molecular weight of 436.41 g/mol. Its IUPAC name is N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-4-(trifluoromethoxy)benzamide
PubChem CID5042173
Molecular FormulaC20H15F3N2O4S
Molecular Weight436.41 g/mol
Exact Mass436.07
IUPAC NameN-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-4-(trifluoromethoxy)benzamide
SMILESO=C(NCCN1C(=O)SC(=Cc2ccccc2)C1=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H15F3N2O4S/c21-20(22,23)29-15-8-6-14(7-9-15)17(26)24-10-11-25-18(27)16(30-19(25)28)12-13-4-2-1-3-5-13/h1-9,12H,10-11H2,(H,24,26)
InChIKeyKGGROSYMXUBQEC-UHFFFAOYSA-N
XLogP4.05
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.41
LogP ≤ 54.05
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'}

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Related Compounds

N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-phenoxybenzamide
CID 4185163
N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-4-bromobenzamide
CID 5125609
N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 5202454
4-fluoro-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 4812381
N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 55755660
N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-chloro-4-hydroxybenzamide
CID 71904415
N-[3-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-oxopropyl]naphthalene-2-carboxamide
CID 46586320
N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 18777107
N-[(2S)-1-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 71889037
N-[1-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 5138945
N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]naphthalene-2-carboxamide
CID 18273175
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(pyrazol-1-ylmethyl)benzamide
CID 55487303

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-4-(trifluoromethoxy)benzamide (CID 5042173) is N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-4-(trifluoromethoxy)benzamide is O=C(NCCN1C(=O)SC(=Cc2ccccc2)C1=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-4-(trifluoromethoxy)benzamide?
The InChIKey is KGGROSYMXUBQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O4S/c21-20(22,23)29-15-8-6-14(7-9-15)17(26)24-10-11-25-18(27)16(30-19(25)28)12-13-4-2-1-3-5-13/h1-9,12H,10-11H2,(H,24,26).
What are the key properties of N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-4-(trifluoromethoxy)benzamide?
N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-4-(trifluoromethoxy)benzamide has a molecular weight of 436.41 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 5042173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).