4-[[3-[(3-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-N-cyclohexyl-N-methylbenzamide

C25H25ClN2O3S — CID 71957605

About 4-[[3-[(3-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-N-cyclohexyl-N-methylbenzamide

4-[[3-[(3-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-N-cyclohexyl-N-methylbenzamide (PubChem CID 71957605) has the molecular formula C25H25ClN2O3S and a molecular weight of 469.01 g/mol. Its IUPAC name is 4-[[3-[(3-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-N-cyclohexyl-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[[3-[(3-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-N-cyclohexyl-N-methylbenzamide
• PubChem CID: 71957605
• Molecular Formula: C25H25ClN2O3S
• Molecular Weight: 469.01 g/mol
• Exact Mass: 468.13
• IUPAC Name: 4-[[3-[(3-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-N-cyclohexyl-N-methylbenzamide
• SMILES: CN(C(=O)c1ccc(C=C2SC(=O)N(Cc3cccc(Cl)c3)C2=O)cc1)C1CCCCC1
• InChI: InChI=1S/C25H25ClN2O3S/c1-27(21-8-3-2-4-9-21)23(29)19-12-10-17(11-13-19)15-22-24(30)28(25(31)32-22)16-18-6-5-7-20(26)14-18/h5-7,10-15,21H,2-4,8-9,16H2,1H3
• InChIKey: YPHIGVPYRHJJFN-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 57.69 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.01
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(3-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-N-cyclohexyl-N-methylbenzamide?

The IUPAC name of 4-[[3-[(3-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-N-cyclohexyl-N-methylbenzamide (CID 71957605) is 4-[[3-[(3-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-N-cyclohexyl-N-methylbenzamide.

What is the SMILES notation for 4-[[3-[(3-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-N-cyclohexyl-N-methylbenzamide?

The canonical SMILES for 4-[[3-[(3-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-N-cyclohexyl-N-methylbenzamide is CN(C(=O)c1ccc(C=C2SC(=O)N(Cc3cccc(Cl)c3)C2=O)cc1)C1CCCCC1.

What is the InChIKey of 4-[[3-[(3-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-N-cyclohexyl-N-methylbenzamide?

The InChIKey is YPHIGVPYRHJJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O3S/c1-27(21-8-3-2-4-9-21)23(29)19-12-10-17(11-13-19)15-22-24(30)28(25(31)32-22)16-18-6-5-7-20(26)14-18/h5-7,10-15,21H,2-4,8-9,16H2,1H3.

What are the key properties of 4-[[3-[(3-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-N-cyclohexyl-N-methylbenzamide?

4-[[3-[(3-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-N-cyclohexyl-N-methylbenzamide has a molecular weight of 469.01 g/mol, XLogP of 5.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[(3-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-N-cyclohexyl-N-methylbenzamide is sourced from PubChem (CID 71957605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).