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

C26H23N3O4S — CID 3770514

IUPAC2-cyano-N-(furan-2-ylmethyl)-2-[5-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
SMILESCOc1ccc(CC2SC(=C(C#N)C(=O)NCc3ccco3)N(c3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C26H23N3O4S/c1-17-5-9-19(10-6-17)29-25(31)23(14-18-7-11-20(32-2)12-8-18)34-26(29)22(15-27)24(30)28-16-21-4-3-13-33-21/h3-13,23H,14,16H2,1-2H3,(H,28,30)
InChIKeyYMWSXBHMPSWGLP-UHFFFAOYSA-N
MW473.55 g/mol
LogP4.34
Rot. Bonds7

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

2-cyano-N-(furan-2-ylmethyl)-2-[5-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide (PubChem CID 3770514) has the molecular formula C26H23N3O4S and a molecular weight of 473.55 g/mol. Its IUPAC name is 2-cyano-N-(furan-2-ylmethyl)-2-[5-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide.

Molecular Properties

Compound Name2-cyano-N-(furan-2-ylmethyl)-2-[5-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
PubChem CID3770514
Molecular FormulaC26H23N3O4S
Molecular Weight473.55 g/mol
Exact Mass473.14
IUPAC Name2-cyano-N-(furan-2-ylmethyl)-2-[5-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
SMILESCOc1ccc(CC2SC(=C(C#N)C(=O)NCc3ccco3)N(c3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C26H23N3O4S/c1-17-5-9-19(10-6-17)29-25(31)23(14-18-7-11-20(32-2)12-8-18)34-26(29)22(15-27)24(30)28-16-21-4-3-13-33-21/h3-13,23H,14,16H2,1-2H3,(H,28,30)
InChIKeyYMWSXBHMPSWGLP-UHFFFAOYSA-N
XLogP4.34
TPSA95.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[3-(4-bromophenyl)-5-[(4-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(furan-2-ylmethyl)acetamide
CID 3448357
(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
(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
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-[5-[(4-butylphenyl)methyl]-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(furan-2-ylmethyl)acetamide
CID 18875235
2-cyano-2-[3-(4-fluorophenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide
CID 3636433
(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-[3-(3,4-dimethylphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide
CID 18875322
N-benzyl-2-[5-benzyl-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
CID 5142449
(2Z)-2-[5-[(4-butylphenyl)methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(furan-2-ylmethyl)acetamide
CID 18875326
(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

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(furan-2-ylmethyl)-2-[5-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?
The IUPAC name of 2-cyano-N-(furan-2-ylmethyl)-2-[5-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide (CID 3770514) is 2-cyano-N-(furan-2-ylmethyl)-2-[5-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide.
What is the SMILES notation for 2-cyano-N-(furan-2-ylmethyl)-2-[5-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?
The canonical SMILES for 2-cyano-N-(furan-2-ylmethyl)-2-[5-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide is COc1ccc(CC2SC(=C(C#N)C(=O)NCc3ccco3)N(c3ccc(C)cc3)C2=O)cc1.
What is the InChIKey of 2-cyano-N-(furan-2-ylmethyl)-2-[5-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?
The InChIKey is YMWSXBHMPSWGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4S/c1-17-5-9-19(10-6-17)29-25(31)23(14-18-7-11-20(32-2)12-8-18)34-26(29)22(15-27)24(30)28-16-21-4-3-13-33-21/h3-13,23H,14,16H2,1-2H3,(H,28,30).
What are the key properties of 2-cyano-N-(furan-2-ylmethyl)-2-[5-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?
2-cyano-N-(furan-2-ylmethyl)-2-[5-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide has a molecular weight of 473.55 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(furan-2-ylmethyl)-2-[5-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide is sourced from PubChem (CID 3770514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).