N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-fluorophenyl)sulfanylacetamide

C20H16F2N2O3S2 — CID 4820291

IUPACN-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-fluorophenyl)sulfanylacetamide
SMILESO=C(CSc1ccccc1F)NCCN1C(=O)SC(=Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C20H16F2N2O3S2/c21-14-7-5-13(6-8-14)11-17-19(26)24(20(27)29-17)10-9-23-18(25)12-28-16-4-2-1-3-15(16)22/h1-8,11H,9-10,12H2,(H,23,25)
InChIKeyIIFZQWDEQWBXJJ-UHFFFAOYSA-N
MW434.49 g/mol
LogP3.91
Rot. Bonds7

About N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-fluorophenyl)sulfanylacetamide

N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-fluorophenyl)sulfanylacetamide (PubChem CID 4820291) has the molecular formula C20H16F2N2O3S2 and a molecular weight of 434.49 g/mol. Its IUPAC name is N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-fluorophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-fluorophenyl)sulfanylacetamide
PubChem CID4820291
Molecular FormulaC20H16F2N2O3S2
Molecular Weight434.49 g/mol
Exact Mass434.06
IUPAC NameN-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-fluorophenyl)sulfanylacetamide
SMILESO=C(CSc1ccccc1F)NCCN1C(=O)SC(=Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C20H16F2N2O3S2/c21-14-7-5-13(6-8-14)11-17-19(26)24(20(27)29-17)10-9-23-18(25)12-28-16-4-2-1-3-15(16)22/h1-8,11H,9-10,12H2,(H,23,25)
InChIKeyIIFZQWDEQWBXJJ-UHFFFAOYSA-N
XLogP3.91
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 53.91
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-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(4-methylphenyl)sulfonylpropanamide
CID 2430168
N-[2-[(5E)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(4-methylphenyl)sulfonylpropanamide
CID 6377208
3-(2-Aminoethyl)-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2322406
(5Z)-3-(2-aminoethyl)-5-[(3-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 43145555
(2E)-3-(4-fluorophenyl)-N-[2-(phenylsulfanyl)ethyl]prop-2-enamide
CID 2278821
(2E)-N-[2-(benzylsulfanyl)ethyl]-3-(4-fluorophenyl)prop-2-enamide
CID 2281772
N-[2-(dimethylamino)ethyl]-2-[(5E)-5-(3-fluorobenzylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 16415519
N-[2-(dimethylamino)ethyl]-2-[(5E)-5-(2-fluorobenzylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 16424667
(5Z)-3-(2-aminoethyl)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 11269059
3-(2-Aminoethyl)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 72777122
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,2,2-trifluoroacetamide
CID 90244629
N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-phenylsulfanylpropanamide
CID 2080844

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-fluorophenyl)sulfanylacetamide?
The IUPAC name of N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-fluorophenyl)sulfanylacetamide (CID 4820291) is N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-fluorophenyl)sulfanylacetamide.
What is the SMILES notation for N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-fluorophenyl)sulfanylacetamide?
The canonical SMILES for N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-fluorophenyl)sulfanylacetamide is O=C(CSc1ccccc1F)NCCN1C(=O)SC(=Cc2ccc(F)cc2)C1=O.
What is the InChIKey of N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-fluorophenyl)sulfanylacetamide?
The InChIKey is IIFZQWDEQWBXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N2O3S2/c21-14-7-5-13(6-8-14)11-17-19(26)24(20(27)29-17)10-9-23-18(25)12-28-16-4-2-1-3-15(16)22/h1-8,11H,9-10,12H2,(H,23,25).
What are the key properties of N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-fluorophenyl)sulfanylacetamide?
N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-fluorophenyl)sulfanylacetamide has a molecular weight of 434.49 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-fluorophenyl)sulfanylacetamide is sourced from PubChem (CID 4820291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).