N-[5-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2-methylphenyl]furan-2-carboxamide

C25H20FN3O5S — CID 4875172

IUPACN-[5-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2-methylphenyl]furan-2-carboxamide
SMILESCc1ccc(C(=O)NCCN2C(=O)SC(=Cc3ccc(F)cc3)C2=O)cc1NC(=O)c1ccco1
InChIInChI=1S/C25H20FN3O5S/c1-15-4-7-17(14-19(15)28-23(31)20-3-2-12-34-20)22(30)27-10-11-29-24(32)21(35-25(29)33)13-16-5-8-18(26)9-6-16/h2-9,12-14H,10-11H2,1H3,(H,27,30)(H,28,31)
InChIKeyVMDURKWMYUXBFX-UHFFFAOYSA-N
MW493.52 g/mol
LogP4.45
Rot. Bonds7

About N-[5-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2-methylphenyl]furan-2-carboxamide

N-[5-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2-methylphenyl]furan-2-carboxamide (PubChem CID 4875172) has the molecular formula C25H20FN3O5S and a molecular weight of 493.52 g/mol. Its IUPAC name is N-[5-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2-methylphenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[5-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2-methylphenyl]furan-2-carboxamide
PubChem CID4875172
Molecular FormulaC25H20FN3O5S
Molecular Weight493.52 g/mol
Exact Mass493.11
IUPAC NameN-[5-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2-methylphenyl]furan-2-carboxamide
SMILESCc1ccc(C(=O)NCCN2C(=O)SC(=Cc3ccc(F)cc3)C2=O)cc1NC(=O)c1ccco1
InChIInChI=1S/C25H20FN3O5S/c1-15-4-7-17(14-19(15)28-23(31)20-3-2-12-34-20)22(30)27-10-11-29-24(32)21(35-25(29)33)13-16-5-8-18(26)9-6-16/h2-9,12-14H,10-11H2,1H3,(H,27,30)(H,28,31)
InChIKeyVMDURKWMYUXBFX-UHFFFAOYSA-N
XLogP4.45
TPSA108.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[5-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2-methylphenyl]furan-2-carboxamide
CID 2519559
4-fluoro-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 4812381
N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]naphthalene-2-carboxamide
CID 18273175
N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]furan-2-carboxamide
CID 26186694
3-(dimethylamino)-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 3399742
N-[2-[(5E)-5-[(3,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]furan-2-carboxamide
CID 2672978
ethyl N-[3-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]phenyl]carbamate
CID 26693004
N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(trifluoromethyl)benzamide
CID 3923975
2-(3-fluorophenyl)-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 8502731
N-[4-[2-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide
CID 27514023
N-[5-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]thiophen-2-yl]furan-2-carboxamide
CID 55517581
N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-phenoxybenzamide
CID 4185163

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2-methylphenyl]furan-2-carboxamide?
The IUPAC name of N-[5-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2-methylphenyl]furan-2-carboxamide (CID 4875172) is N-[5-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2-methylphenyl]furan-2-carboxamide.
What is the SMILES notation for N-[5-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2-methylphenyl]furan-2-carboxamide?
The canonical SMILES for N-[5-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2-methylphenyl]furan-2-carboxamide is Cc1ccc(C(=O)NCCN2C(=O)SC(=Cc3ccc(F)cc3)C2=O)cc1NC(=O)c1ccco1.
What is the InChIKey of N-[5-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2-methylphenyl]furan-2-carboxamide?
The InChIKey is VMDURKWMYUXBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3O5S/c1-15-4-7-17(14-19(15)28-23(31)20-3-2-12-34-20)22(30)27-10-11-29-24(32)21(35-25(29)33)13-16-5-8-18(26)9-6-16/h2-9,12-14H,10-11H2,1H3,(H,27,30)(H,28,31).
What are the key properties of N-[5-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2-methylphenyl]furan-2-carboxamide?
N-[5-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2-methylphenyl]furan-2-carboxamide has a molecular weight of 493.52 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2-methylphenyl]furan-2-carboxamide is sourced from PubChem (CID 4875172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).