N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]quinoline-8-carboxamide

C22H16FN3O3S — CID 24564291

IUPACN-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]quinoline-8-carboxamide
SMILESO=C(NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O)c1cccc2cccnc12
InChIInChI=1S/C22H16FN3O3S/c23-17-9-2-1-5-15(17)13-18-21(28)26(22(29)30-18)12-11-25-20(27)16-8-3-6-14-7-4-10-24-19(14)16/h1-10,13H,11-12H2,(H,25,27)/b18-13-
InChIKeyULUPXTHYWJYELT-AQTBWJFISA-N
MW421.45 g/mol
LogP3.84
Rot. Bonds5

About N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]quinoline-8-carboxamide

N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]quinoline-8-carboxamide (PubChem CID 24564291) has the molecular formula C22H16FN3O3S and a molecular weight of 421.45 g/mol. Its IUPAC name is N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]quinoline-8-carboxamide.

Molecular Properties

Compound NameN-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]quinoline-8-carboxamide
PubChem CID24564291
Molecular FormulaC22H16FN3O3S
Molecular Weight421.45 g/mol
Exact Mass421.09
IUPAC NameN-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]quinoline-8-carboxamide
SMILESO=C(NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O)c1cccc2cccnc12
InChIInChI=1S/C22H16FN3O3S/c23-17-9-2-1-5-15(17)13-18-21(28)26(22(29)30-18)12-11-25-20(27)16-8-3-6-14-7-4-10-24-19(14)16/h1-10,13H,11-12H2,(H,25,27)/b18-13-
InChIKeyULUPXTHYWJYELT-AQTBWJFISA-N
XLogP3.84
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 53.84
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-[(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]benzamide
CID 18777107
2,4-difluoro-N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 78567983
N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-iodobenzamide
CID 29176375
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-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,2-dimethylpropanamide
CID 74489233
N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-phenoxybutanamide
CID 4796729
4-benzamido-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 24658559
2-(2-bromophenyl)-N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 72687039
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]-2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carboxamide
CID 55734285

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]quinoline-8-carboxamide?
The IUPAC name of N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]quinoline-8-carboxamide (CID 24564291) is N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]quinoline-8-carboxamide.
What is the SMILES notation for N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]quinoline-8-carboxamide?
The canonical SMILES for N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]quinoline-8-carboxamide is O=C(NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O)c1cccc2cccnc12.
What is the InChIKey of N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]quinoline-8-carboxamide?
The InChIKey is ULUPXTHYWJYELT-AQTBWJFISA-N. The full InChI is InChI=1S/C22H16FN3O3S/c23-17-9-2-1-5-15(17)13-18-21(28)26(22(29)30-18)12-11-25-20(27)16-8-3-6-14-7-4-10-24-19(14)16/h1-10,13H,11-12H2,(H,25,27)/b18-13-.
What are the key properties of N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]quinoline-8-carboxamide?
N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]quinoline-8-carboxamide has a molecular weight of 421.45 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]quinoline-8-carboxamide is sourced from PubChem (CID 24564291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).