N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-phenoxybutanamide

C22H21FN2O4S — CID 4796729

IUPACN-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-phenoxybutanamide
SMILESO=C(CCCOc1ccccc1)NCCN1C(=O)SC(=Cc2ccccc2F)C1=O
InChIInChI=1S/C22H21FN2O4S/c23-18-10-5-4-7-16(18)15-19-21(27)25(22(28)30-19)13-12-24-20(26)11-6-14-29-17-8-2-1-3-9-17/h1-5,7-10,15H,6,11-14H2,(H,24,26)
InChIKeyKESUPKSKPMBQMT-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.84
Rot. Bonds9

About N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-phenoxybutanamide

N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-phenoxybutanamide (PubChem CID 4796729) has the molecular formula C22H21FN2O4S and a molecular weight of 428.49 g/mol. Its IUPAC name is N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-phenoxybutanamide.

Molecular Properties

Compound NameN-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-phenoxybutanamide
PubChem CID4796729
Molecular FormulaC22H21FN2O4S
Molecular Weight428.49 g/mol
Exact Mass428.12
IUPAC NameN-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-phenoxybutanamide
SMILESO=C(CCCOc1ccccc1)NCCN1C(=O)SC(=Cc2ccccc2F)C1=O
InChIInChI=1S/C22H21FN2O4S/c23-18-10-5-4-7-16(18)15-19-21(27)25(22(28)30-19)13-12-24-20(26)11-6-14-29-17-8-2-1-3-9-17/h1-5,7-10,15H,6,11-14H2,(H,24,26)
InChIKeyKESUPKSKPMBQMT-UHFFFAOYSA-N
XLogP3.84
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(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-(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]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 55755660
2-(2-bromophenyl)-N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 72687039
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-[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]-2-(3-phenylpropylsulfonyl)acetamide
CID 38958841
N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-iodobenzamide
CID 29176375
4-(3-methylphenoxy)-N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]butanamide
CID 3881469
(Z)-N-[2-[(5E)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-phenylbut-2-enamide
CID 60529913

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-phenoxybutanamide?
The IUPAC name of N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-phenoxybutanamide (CID 4796729) is N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-phenoxybutanamide.
What is the SMILES notation for N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-phenoxybutanamide?
The canonical SMILES for N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-phenoxybutanamide is O=C(CCCOc1ccccc1)NCCN1C(=O)SC(=Cc2ccccc2F)C1=O.
What is the InChIKey of N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-phenoxybutanamide?
The InChIKey is KESUPKSKPMBQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O4S/c23-18-10-5-4-7-16(18)15-19-21(27)25(22(28)30-19)13-12-24-20(26)11-6-14-29-17-8-2-1-3-9-17/h1-5,7-10,15H,6,11-14H2,(H,24,26).
What are the key properties of N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-phenoxybutanamide?
N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-phenoxybutanamide has a molecular weight of 428.49 g/mol, XLogP of 3.84, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-phenoxybutanamide is sourced from PubChem (CID 4796729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).