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

C29H27N3O3S — CID 18875759

IUPAC(2Z)-2-cyano-2-[3-(4-ethoxyphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(3-methylphenyl)acetamide
SMILESCCOc1ccc(N2C(=O)C(Cc3cccc(C)c3)S/C2=C(/C#N)C(=O)Nc2cccc(C)c2)cc1
InChIInChI=1S/C29H27N3O3S/c1-4-35-24-13-11-23(12-14-24)32-28(34)26(17-21-9-5-7-19(2)15-21)36-29(32)25(18-30)27(33)31-22-10-6-8-20(3)16-22/h5-16,26H,4,17H2,1-3H3,(H,31,33)/b29-25-
InChIKeyMPXMISDJQAJFNW-GNVQSUKOSA-N
MW497.62 g/mol
LogP5.77
Rot. Bonds7

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

(2Z)-2-cyano-2-[3-(4-ethoxyphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(3-methylphenyl)acetamide (PubChem CID 18875759) has the molecular formula C29H27N3O3S and a molecular weight of 497.62 g/mol. Its IUPAC name is (2Z)-2-cyano-2-[3-(4-ethoxyphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name(2Z)-2-cyano-2-[3-(4-ethoxyphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(3-methylphenyl)acetamide
PubChem CID18875759
Molecular FormulaC29H27N3O3S
Molecular Weight497.62 g/mol
Exact Mass497.18
IUPAC Name(2Z)-2-cyano-2-[3-(4-ethoxyphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(3-methylphenyl)acetamide
SMILESCCOc1ccc(N2C(=O)C(Cc3cccc(C)c3)S/C2=C(/C#N)C(=O)Nc2cccc(C)c2)cc1
InChIInChI=1S/C29H27N3O3S/c1-4-35-24-13-11-23(12-14-24)32-28(34)26(17-21-9-5-7-19(2)15-21)36-29(32)25(18-30)27(33)31-22-10-6-8-20(3)16-22/h5-16,26H,4,17H2,1-3H3,(H,31,33)/b29-25-
InChIKeyMPXMISDJQAJFNW-GNVQSUKOSA-N
XLogP5.77
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.62
LogP ≤ 55.77
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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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-cyano-2-[3-(4-ethoxyphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(3-methylphenyl)acetamide?
The IUPAC name of (2Z)-2-cyano-2-[3-(4-ethoxyphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(3-methylphenyl)acetamide (CID 18875759) is (2Z)-2-cyano-2-[3-(4-ethoxyphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for (2Z)-2-cyano-2-[3-(4-ethoxyphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(3-methylphenyl)acetamide?
The canonical SMILES for (2Z)-2-cyano-2-[3-(4-ethoxyphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(3-methylphenyl)acetamide is CCOc1ccc(N2C(=O)C(Cc3cccc(C)c3)S/C2=C(/C#N)C(=O)Nc2cccc(C)c2)cc1.
What is the InChIKey of (2Z)-2-cyano-2-[3-(4-ethoxyphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(3-methylphenyl)acetamide?
The InChIKey is MPXMISDJQAJFNW-GNVQSUKOSA-N. The full InChI is InChI=1S/C29H27N3O3S/c1-4-35-24-13-11-23(12-14-24)32-28(34)26(17-21-9-5-7-19(2)15-21)36-29(32)25(18-30)27(33)31-22-10-6-8-20(3)16-22/h5-16,26H,4,17H2,1-3H3,(H,31,33)/b29-25-.
What are the key properties of (2Z)-2-cyano-2-[3-(4-ethoxyphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(3-methylphenyl)acetamide?
(2Z)-2-cyano-2-[3-(4-ethoxyphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(3-methylphenyl)acetamide has a molecular weight of 497.62 g/mol, XLogP of 5.77, 7 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-(4-ethoxyphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 18875759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).