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

C30H26F3N3O2S — CID 18875728

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

(2Z)-2-cyano-N-(3-methylphenyl)-2-[4-oxo-3-(4-propan-2-ylphenyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]acetamide (PubChem CID 18875728) has the molecular formula C30H26F3N3O2S and a molecular weight of 549.62 g/mol. Its IUPAC name is (2Z)-2-cyano-N-(3-methylphenyl)-2-[4-oxo-3-(4-propan-2-ylphenyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]acetamide.

Molecular Properties

• Compound Name: (2Z)-2-cyano-N-(3-methylphenyl)-2-[4-oxo-3-(4-propan-2-ylphenyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]acetamide
• PubChem CID: 18875728
• Molecular Formula: C30H26F3N3O2S
• Molecular Weight: 549.62 g/mol
• Exact Mass: 549.17
• IUPAC Name: (2Z)-2-cyano-N-(3-methylphenyl)-2-[4-oxo-3-(4-propan-2-ylphenyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]acetamide
• SMILES: Cc1cccc(NC(=O)/C(C#N)=C2\SC(Cc3cccc(C(F)(F)F)c3)C(=O)N2c2ccc(C(C)C)cc2)c1
• InChI: InChI=1S/C30H26F3N3O2S/c1-18(2)21-10-12-24(13-11-21)36-28(38)26(16-20-7-5-8-22(15-20)30(31,32)33)39-29(36)25(17-34)27(37)35-23-9-4-6-19(3)14-23/h4-15,18,26H,16H2,1-3H3,(H,35,37)/b29-25-
• InChIKey: UPWJOLSDYGNHJG-GNVQSUKOSA-N
• XLogP: 7.20
• TPSA: 73.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.62
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-cyano-N-(3-methylphenyl)-2-[4-oxo-3-(4-propan-2-ylphenyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]acetamide?

The IUPAC name of (2Z)-2-cyano-N-(3-methylphenyl)-2-[4-oxo-3-(4-propan-2-ylphenyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]acetamide (CID 18875728) is (2Z)-2-cyano-N-(3-methylphenyl)-2-[4-oxo-3-(4-propan-2-ylphenyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]acetamide.

What is the SMILES notation for (2Z)-2-cyano-N-(3-methylphenyl)-2-[4-oxo-3-(4-propan-2-ylphenyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]acetamide?

The canonical SMILES for (2Z)-2-cyano-N-(3-methylphenyl)-2-[4-oxo-3-(4-propan-2-ylphenyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]acetamide is Cc1cccc(NC(=O)/C(C#N)=C2\SC(Cc3cccc(C(F)(F)F)c3)C(=O)N2c2ccc(C(C)C)cc2)c1.

What is the InChIKey of (2Z)-2-cyano-N-(3-methylphenyl)-2-[4-oxo-3-(4-propan-2-ylphenyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]acetamide?

The InChIKey is UPWJOLSDYGNHJG-GNVQSUKOSA-N. The full InChI is InChI=1S/C30H26F3N3O2S/c1-18(2)21-10-12-24(13-11-21)36-28(38)26(16-20-7-5-8-22(15-20)30(31,32)33)39-29(36)25(17-34)27(37)35-23-9-4-6-19(3)14-23/h4-15,18,26H,16H2,1-3H3,(H,35,37)/b29-25-.

What are the key properties of (2Z)-2-cyano-N-(3-methylphenyl)-2-[4-oxo-3-(4-propan-2-ylphenyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]acetamide?

(2Z)-2-cyano-N-(3-methylphenyl)-2-[4-oxo-3-(4-propan-2-ylphenyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]acetamide has a molecular weight of 549.62 g/mol, XLogP of 7.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-cyano-N-(3-methylphenyl)-2-[4-oxo-3-(4-propan-2-ylphenyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]acetamide is sourced from PubChem (CID 18875728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).