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

C21H16FN3O5S — CID 26184440

IUPAC(E)-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O
InChIInChI=1S/C21H16FN3O5S/c22-17-7-2-1-5-15(17)13-18-20(27)24(21(28)31-18)11-10-23-19(26)9-8-14-4-3-6-16(12-14)25(29)30/h1-9,12-13H,10-11H2,(H,23,26)/b9-8+,18-13-
InChIKeyYYLOAFKMWJSJOK-JVJKBMKJSA-N
MW441.44 g/mol
LogP3.60
Rot. Bonds7

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

(E)-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 26184440) has the molecular formula C21H16FN3O5S and a molecular weight of 441.44 g/mol. Its IUPAC name is (E)-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3-nitrophenyl)prop-2-enamide
PubChem CID26184440
Molecular FormulaC21H16FN3O5S
Molecular Weight441.44 g/mol
Exact Mass441.08
IUPAC Name(E)-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O
InChIInChI=1S/C21H16FN3O5S/c22-17-7-2-1-5-15(17)13-18-20(27)24(21(28)31-18)11-10-23-19(26)9-8-14-4-3-6-16(12-14)25(29)30/h1-9,12-13H,10-11H2,(H,23,26)/b9-8+,18-13-
InChIKeyYYLOAFKMWJSJOK-JVJKBMKJSA-N
XLogP3.60
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(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-[(5E)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2-nitrophenyl)prop-2-enamide
CID 2457494
(5Z)-5-[(2-fluorophenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 1324462
(Z)-N-[2-[(5E)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-phenylbut-2-enamide
CID 60529913
N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 18777107
(E)-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-quinoxalin-2-ylprop-2-enamide
CID 2121437
N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 3381218
N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,2-dimethylpropanamide
CID 74489233
N-(3,3-diphenylpropyl)-3-(3-nitrophenyl)prop-2-enamide
CID 3521340
2,4-difluoro-N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 78567983
(E)-N-[2-(2-fluorophenoxy)ethyl]-3-(3-nitrophenyl)prop-2-enamide
CID 7927597
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-nitro-1-benzothiophene-2-carboxamide
CID 30846612

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3-nitrophenyl)prop-2-enamide (CID 26184440) is (E)-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3-nitrophenyl)prop-2-enamide is O=C(/C=C/c1cccc([N+](=O)[O-])c1)NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O.
What is the InChIKey of (E)-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is YYLOAFKMWJSJOK-JVJKBMKJSA-N. The full InChI is InChI=1S/C21H16FN3O5S/c22-17-7-2-1-5-15(17)13-18-20(27)24(21(28)31-18)11-10-23-19(26)9-8-14-4-3-6-16(12-14)25(29)30/h1-9,12-13H,10-11H2,(H,23,26)/b9-8+,18-13-.
What are the key properties of (E)-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3-nitrophenyl)prop-2-enamide?
(E)-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 441.44 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 26184440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).