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

C23H17FN4O3S — CID 2121437

IUPAC(E)-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-quinoxalin-2-ylprop-2-enamide
SMILESO=C(/C=C/c1cnc2ccccc2n1)NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O
InChIInChI=1S/C23H17FN4O3S/c24-17-6-2-1-5-15(17)13-20-22(30)28(23(31)32-20)12-11-25-21(29)10-9-16-14-26-18-7-3-4-8-19(18)27-16/h1-10,13-14H,11-12H2,(H,25,29)/b10-9+,20-13-
InChIKeyWXUKSODXWPBECJ-FGKKRVJFSA-N
MW448.48 g/mol
LogP3.63
Rot. Bonds6

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

(E)-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-quinoxalin-2-ylprop-2-enamide (PubChem CID 2121437) has the molecular formula C23H17FN4O3S and a molecular weight of 448.48 g/mol. Its IUPAC name is (E)-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-quinoxalin-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-quinoxalin-2-ylprop-2-enamide
PubChem CID2121437
Molecular FormulaC23H17FN4O3S
Molecular Weight448.48 g/mol
Exact Mass448.10
IUPAC Name(E)-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-quinoxalin-2-ylprop-2-enamide
SMILESO=C(/C=C/c1cnc2ccccc2n1)NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O
InChIInChI=1S/C23H17FN4O3S/c24-17-6-2-1-5-15(17)13-20-22(30)28(23(31)32-20)12-11-25-21(29)10-9-16-14-26-18-7-3-4-8-19(18)27-16/h1-10,13-14H,11-12H2,(H,25,29)/b10-9+,20-13-
InChIKeyWXUKSODXWPBECJ-FGKKRVJFSA-N
XLogP3.63
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-quinoxalin-2-ylprop-2-enamide with MolForge

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Related Compounds

N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 18777107
(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]-4-iodobenzamide
CID 29176375
(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
N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,2-dimethylpropanamide
CID 74489233
N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]quinoline-8-carboxamide
CID 24564291
4-benzamido-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 24658559
3-(1,3-benzothiazol-2-yl)-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide
CID 24670534
N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3,3-dimethylbutanamide
CID 8912881
N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methylbenzamide
CID 8912869
N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide
CID 24555118
1-butyl-3-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]urea
CID 3939257

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-quinoxalin-2-ylprop-2-enamide?
The IUPAC name of (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) is (E)-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-quinoxalin-2-ylprop-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-quinoxalin-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-quinoxalin-2-ylprop-2-enamide is O=C(/C=C/c1cnc2ccccc2n1)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-quinoxalin-2-ylprop-2-enamide?
The InChIKey is WXUKSODXWPBECJ-FGKKRVJFSA-N. The full InChI is InChI=1S/C23H17FN4O3S/c24-17-6-2-1-5-15(17)13-20-22(30)28(23(31)32-20)12-11-25-21(29)10-9-16-14-26-18-7-3-4-8-19(18)27-16/h1-10,13-14H,11-12H2,(H,25,29)/b10-9+,20-13-.
What are the key properties of (E)-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-quinoxalin-2-ylprop-2-enamide?
(E)-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-quinoxalin-2-ylprop-2-enamide has a molecular weight of 448.48 g/mol, XLogP of 3.63, 6 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-quinoxalin-2-ylprop-2-enamide is sourced from PubChem (CID 2121437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).