2-cyano-2-[3-(4-fluorophenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide

C25H20FN3O3S — CID 3636433

IUPAC2-cyano-2-[3-(4-fluorophenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide
SMILESCc1cccc(CC2SC(=C(C#N)C(=O)NCc3ccco3)N(c3ccc(F)cc3)C2=O)c1
InChIInChI=1S/C25H20FN3O3S/c1-16-4-2-5-17(12-16)13-22-24(31)29(19-9-7-18(26)8-10-19)25(33-22)21(14-27)23(30)28-15-20-6-3-11-32-20/h2-12,22H,13,15H2,1H3,(H,28,30)
InChIKeyYUTDUNGJDPVDJC-UHFFFAOYSA-N
MW461.52 g/mol
LogP4.47
Rot. Bonds6

About 2-cyano-2-[3-(4-fluorophenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide

2-cyano-2-[3-(4-fluorophenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide (PubChem CID 3636433) has the molecular formula C25H20FN3O3S and a molecular weight of 461.52 g/mol. Its IUPAC name is 2-cyano-2-[3-(4-fluorophenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-cyano-2-[3-(4-fluorophenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide
PubChem CID3636433
Molecular FormulaC25H20FN3O3S
Molecular Weight461.52 g/mol
Exact Mass461.12
IUPAC Name2-cyano-2-[3-(4-fluorophenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide
SMILESCc1cccc(CC2SC(=C(C#N)C(=O)NCc3ccco3)N(c3ccc(F)cc3)C2=O)c1
InChIInChI=1S/C25H20FN3O3S/c1-16-4-2-5-17(12-16)13-22-24(31)29(19-9-7-18(26)8-10-19)25(33-22)21(14-27)23(30)28-15-20-6-3-11-32-20/h2-12,22H,13,15H2,1H3,(H,28,30)
InChIKeyYUTDUNGJDPVDJC-UHFFFAOYSA-N
XLogP4.47
TPSA86.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide
CID 18875322
2-cyano-2-[5-[(4-fluorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide
CID 3770911
(2Z)-2-cyano-2-[3-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide
CID 18875305
(2Z)-2-cyano-2-[(5S)-3-(4-fluorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide
CID 25371432
2-[3-(4-bromophenyl)-5-[(4-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(furan-2-ylmethyl)acetamide
CID 3448357
N-benzyl-2-cyano-2-[3-(4-methylphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
CID 5142451
(2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(4-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide
CID 18875323
2-cyano-N-(furan-2-ylmethyl)-2-[5-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
CID 3770514
(2Z)-2-cyano-2-[5-[(3,4-dimethylphenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide
CID 18875264
(2Z)-2-cyano-2-[(5S)-5-[(3,4-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide
CID 98158075
(2Z)-2-cyano-2-[3-(4-ethylphenyl)-5-[(2-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide
CID 18875236
(2Z)-N-benzyl-2-cyano-2-[3-(4-ethylphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
CID 18875001

Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-[3-(4-fluorophenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-cyano-2-[3-(4-fluorophenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide (CID 3636433) is 2-cyano-2-[3-(4-fluorophenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-cyano-2-[3-(4-fluorophenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-cyano-2-[3-(4-fluorophenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide is Cc1cccc(CC2SC(=C(C#N)C(=O)NCc3ccco3)N(c3ccc(F)cc3)C2=O)c1.
What is the InChIKey of 2-cyano-2-[3-(4-fluorophenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is YUTDUNGJDPVDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3O3S/c1-16-4-2-5-17(12-16)13-22-24(31)29(19-9-7-18(26)8-10-19)25(33-22)21(14-27)23(30)28-15-20-6-3-11-32-20/h2-12,22H,13,15H2,1H3,(H,28,30).
What are the key properties of 2-cyano-2-[3-(4-fluorophenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide?
2-cyano-2-[3-(4-fluorophenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 461.52 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-[3-(4-fluorophenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 3636433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).