ethyl 6-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2-methylpyridine-3-carboxylate

C22H20FN3O5S — CID 55600725

IUPACethyl 6-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(C(=O)NCCN2C(=O)S/C(=C\c3ccccc3F)C2=O)nc1C
InChIInChI=1S/C22H20FN3O5S/c1-3-31-21(29)15-8-9-17(25-13(15)2)19(27)24-10-11-26-20(28)18(32-22(26)30)12-14-6-4-5-7-16(14)23/h4-9,12H,3,10-11H2,1-2H3,(H,24,27)/b18-12-
InChIKeyXGKJXRKDBMSMTM-PDGQHHTCSA-N
MW457.48 g/mol
LogP3.17
Rot. Bonds7

About ethyl 6-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2-methylpyridine-3-carboxylate

ethyl 6-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2-methylpyridine-3-carboxylate (PubChem CID 55600725) has the molecular formula C22H20FN3O5S and a molecular weight of 457.48 g/mol. Its IUPAC name is ethyl 6-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2-methylpyridine-3-carboxylate
PubChem CID55600725
Molecular FormulaC22H20FN3O5S
Molecular Weight457.48 g/mol
Exact Mass457.11
IUPAC Nameethyl 6-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(C(=O)NCCN2C(=O)S/C(=C\c3ccccc3F)C2=O)nc1C
InChIInChI=1S/C22H20FN3O5S/c1-3-31-21(29)15-8-9-17(25-13(15)2)19(27)24-10-11-26-20(28)18(32-22(26)30)12-14-6-4-5-7-16(14)23/h4-9,12H,3,10-11H2,1-2H3,(H,24,27)/b18-12-
InChIKeyXGKJXRKDBMSMTM-PDGQHHTCSA-N
XLogP3.17
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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
[2-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate
CID 16572868
1-butyl-3-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]urea
CID 3939257
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
1-tert-butyl-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-propan-2-ylpyrazole-3-carboxamide
CID 46491532
N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]quinoline-8-carboxamide
CID 24564291
N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-methyl-1-benzofuran-2-carboxamide
CID 26184310
(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]-2-(2,3,4,5,6-pentafluorophenyl)acetamide
CID 24555118

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2-methylpyridine-3-carboxylate?
The IUPAC name of ethyl 6-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2-methylpyridine-3-carboxylate (CID 55600725) is ethyl 6-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2-methylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2-methylpyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2-methylpyridine-3-carboxylate is CCOC(=O)c1ccc(C(=O)NCCN2C(=O)S/C(=C\c3ccccc3F)C2=O)nc1C.
What is the InChIKey of ethyl 6-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2-methylpyridine-3-carboxylate?
The InChIKey is XGKJXRKDBMSMTM-PDGQHHTCSA-N. The full InChI is InChI=1S/C22H20FN3O5S/c1-3-31-21(29)15-8-9-17(25-13(15)2)19(27)24-10-11-26-20(28)18(32-22(26)30)12-14-6-4-5-7-16(14)23/h4-9,12H,3,10-11H2,1-2H3,(H,24,27)/b18-12-.
What are the key properties of ethyl 6-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2-methylpyridine-3-carboxylate?
ethyl 6-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2-methylpyridine-3-carboxylate has a molecular weight of 457.48 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 55600725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).