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

C22H19FN2O3S — CID 60529913

IUPAC(Z)-N-[2-[(5E)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-phenylbut-2-enamide
SMILESC/C(=C/C(=O)NCCN1C(=O)S/C(=C/c2ccccc2F)C1=O)c1ccccc1
InChIInChI=1S/C22H19FN2O3S/c1-15(16-7-3-2-4-8-16)13-20(26)24-11-12-25-21(27)19(29-22(25)28)14-17-9-5-6-10-18(17)23/h2-10,13-14H,11-12H2,1H3,(H,24,26)/b15-13-,19-14+
InChIKeyVSQSXWYXKNPGPR-BGBJRWHRSA-N
MW410.47 g/mol
LogP4.08
Rot. Bonds6

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

(Z)-N-[2-[(5E)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-phenylbut-2-enamide (PubChem CID 60529913) has the molecular formula C22H19FN2O3S and a molecular weight of 410.47 g/mol. Its IUPAC name is (Z)-N-[2-[(5E)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-phenylbut-2-enamide.

Molecular Properties

Compound Name(Z)-N-[2-[(5E)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-phenylbut-2-enamide
PubChem CID60529913
Molecular FormulaC22H19FN2O3S
Molecular Weight410.47 g/mol
Exact Mass410.11
IUPAC Name(Z)-N-[2-[(5E)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-phenylbut-2-enamide
SMILESC/C(=C/C(=O)NCCN1C(=O)S/C(=C/c2ccccc2F)C1=O)c1ccccc1
InChIInChI=1S/C22H19FN2O3S/c1-15(16-7-3-2-4-8-16)13-20(26)24-11-12-25-21(27)19(29-22(25)28)14-17-9-5-6-10-18(17)23/h2-10,13-14H,11-12H2,1H3,(H,24,26)/b15-13-,19-14+
InChIKeyVSQSXWYXKNPGPR-BGBJRWHRSA-N
XLogP4.08
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 18777107
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]-4-iodobenzamide
CID 29176375
4-benzamido-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 24658559
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]-3,3-dimethylbutanamide
CID 8912881
1-butyl-3-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]urea
CID 3939257
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
N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-6-oxo-1H-pyridine-3-carboxamide
CID 24564282
N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-phenylpentanamide
CID 72686550
N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-methylsulfonylbenzamide
CID 26184358
(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

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[2-[(5E)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-phenylbut-2-enamide?
The IUPAC name of (Z)-N-[2-[(5E)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-phenylbut-2-enamide (CID 60529913) is (Z)-N-[2-[(5E)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-phenylbut-2-enamide.
What is the SMILES notation for (Z)-N-[2-[(5E)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-phenylbut-2-enamide?
The canonical SMILES for (Z)-N-[2-[(5E)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-phenylbut-2-enamide is C/C(=C/C(=O)NCCN1C(=O)S/C(=C/c2ccccc2F)C1=O)c1ccccc1.
What is the InChIKey of (Z)-N-[2-[(5E)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-phenylbut-2-enamide?
The InChIKey is VSQSXWYXKNPGPR-BGBJRWHRSA-N. The full InChI is InChI=1S/C22H19FN2O3S/c1-15(16-7-3-2-4-8-16)13-20(26)24-11-12-25-21(27)19(29-22(25)28)14-17-9-5-6-10-18(17)23/h2-10,13-14H,11-12H2,1H3,(H,24,26)/b15-13-,19-14+.
What are the key properties of (Z)-N-[2-[(5E)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-phenylbut-2-enamide?
(Z)-N-[2-[(5E)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-phenylbut-2-enamide has a molecular weight of 410.47 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[2-[(5E)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-phenylbut-2-enamide is sourced from PubChem (CID 60529913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).