(E)-3-(4-fluorophenyl)-N-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]prop-2-enamide

C22H19FN2O4S — CID 2477560

IUPAC(E)-3-(4-fluorophenyl)-N-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]prop-2-enamide
SMILESCOc1ccc(/C=C2\SC(=O)N(CCNC(=O)/C=C/c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C22H19FN2O4S/c1-29-18-9-4-16(5-10-18)14-19-21(27)25(22(28)30-19)13-12-24-20(26)11-6-15-2-7-17(23)8-3-15/h2-11,14H,12-13H2,1H3,(H,24,26)/b11-6+,19-14-
InChIKeyYXMOOCQFMBRMDQ-LVUASEOMSA-N
MW426.47 g/mol
LogP3.70
Rot. Bonds7

About (E)-3-(4-fluorophenyl)-N-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]prop-2-enamide

(E)-3-(4-fluorophenyl)-N-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]prop-2-enamide (PubChem CID 2477560) has the molecular formula C22H19FN2O4S and a molecular weight of 426.47 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-N-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-N-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]prop-2-enamide
PubChem CID2477560
Molecular FormulaC22H19FN2O4S
Molecular Weight426.47 g/mol
Exact Mass426.10
IUPAC Name(E)-3-(4-fluorophenyl)-N-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]prop-2-enamide
SMILESCOc1ccc(/C=C2\SC(=O)N(CCNC(=O)/C=C/c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C22H19FN2O4S/c1-29-18-9-4-16(5-10-18)14-19-21(27)25(22(28)30-19)13-12-24-20(26)11-6-15-2-7-17(23)8-3-15/h2-11,14H,12-13H2,1H3,(H,24,26)/b11-6+,19-14-
InChIKeyYXMOOCQFMBRMDQ-LVUASEOMSA-N
XLogP3.70
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.70
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

(E)-3-(4-chlorophenyl)-N-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]prop-2-enamide
CID 2386717
N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 3381218
(E)-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 26895394
(2S)-N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 93011104
N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-hydroxy-4-methoxybenzamide
CID 8502729
N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,4-dimethoxybenzamide
CID 26895385
(E)-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 6533861
(Z)-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3-nitrophenyl)prop-2-enamide
CID 2570687
(E)-N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-3-(3-fluorophenyl)prop-2-enamide
CID 24680472
N-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,2-diphenylacetamide
CID 6255314
(E)-N-[2-[(5E)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2-nitrophenyl)prop-2-enamide
CID 2457494
4-fluoro-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 4812381

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluorophenyl)-N-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-fluorophenyl)-N-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]prop-2-enamide (CID 2477560) is (E)-3-(4-fluorophenyl)-N-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-N-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-fluorophenyl)-N-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]prop-2-enamide is COc1ccc(/C=C2\SC(=O)N(CCNC(=O)/C=C/c3ccc(F)cc3)C2=O)cc1.
What is the InChIKey of (E)-3-(4-fluorophenyl)-N-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]prop-2-enamide?
The InChIKey is YXMOOCQFMBRMDQ-LVUASEOMSA-N. The full InChI is InChI=1S/C22H19FN2O4S/c1-29-18-9-4-16(5-10-18)14-19-21(27)25(22(28)30-19)13-12-24-20(26)11-6-15-2-7-17(23)8-3-15/h2-11,14H,12-13H2,1H3,(H,24,26)/b11-6+,19-14-.
What are the key properties of (E)-3-(4-fluorophenyl)-N-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]prop-2-enamide?
(E)-3-(4-fluorophenyl)-N-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]prop-2-enamide has a molecular weight of 426.47 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)-N-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]prop-2-enamide is sourced from PubChem (CID 2477560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).