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

C27H25N3O3S — CID 18875322

IUPAC(2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide
SMILESCc1cccc(CC2S/C(=C(/C#N)C(=O)NCc3ccco3)N(c3ccc(C)c(C)c3)C2=O)c1
InChIInChI=1S/C27H25N3O3S/c1-17-6-4-7-20(12-17)14-24-26(32)30(21-10-9-18(2)19(3)13-21)27(34-24)23(15-28)25(31)29-16-22-8-5-11-33-22/h4-13,24H,14,16H2,1-3H3,(H,29,31)/b27-23-
InChIKeyZYSCKQQRDYRICS-VYIQYICTSA-N
MW471.58 g/mol
LogP4.95
Rot. Bonds6

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

(2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide (PubChem CID 18875322) has the molecular formula C27H25N3O3S and a molecular weight of 471.58 g/mol. Its IUPAC name is (2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name(2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide
PubChem CID18875322
Molecular FormulaC27H25N3O3S
Molecular Weight471.58 g/mol
Exact Mass471.16
IUPAC Name(2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide
SMILESCc1cccc(CC2S/C(=C(/C#N)C(=O)NCc3ccco3)N(c3ccc(C)c(C)c3)C2=O)c1
InChIInChI=1S/C27H25N3O3S/c1-17-6-4-7-20(12-17)14-24-26(32)30(21-10-9-18(2)19(3)13-21)27(34-24)23(15-28)25(31)29-16-22-8-5-11-33-22/h4-13,24H,14,16H2,1-3H3,(H,29,31)/b27-23-
InChIKeyZYSCKQQRDYRICS-VYIQYICTSA-N
XLogP4.95
TPSA86.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 54.95
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-[(4-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide
CID 18875323
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-[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-[5-[(2,3-dichlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide
CID 18875335
(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)-N-benzyl-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(3,4-dimethylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
CID 18875103
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
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-[(5S)-5-[(3,4-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide
CID 98158075
(2Z)-N-benzyl-2-[(5S)-3-(4-bromophenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
CID 5449082
(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 (2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of (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) is (2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for (2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for (2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide is Cc1cccc(CC2S/C(=C(/C#N)C(=O)NCc3ccco3)N(c3ccc(C)c(C)c3)C2=O)c1.
What is the InChIKey of (2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is ZYSCKQQRDYRICS-VYIQYICTSA-N. The full InChI is InChI=1S/C27H25N3O3S/c1-17-6-4-7-20(12-17)14-24-26(32)30(21-10-9-18(2)19(3)13-21)27(34-24)23(15-28)25(31)29-16-22-8-5-11-33-22/h4-13,24H,14,16H2,1-3H3,(H,29,31)/b27-23-.
What are the key properties of (2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide?
(2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 471.58 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 18875322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).