[2-(4-methylanilino)-2-oxoethyl] 4-[(E)-[3-(3-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate

C26H19N3O6S2 — CID 126205044

About [2-(4-methylanilino)-2-oxoethyl] 4-[(E)-[3-(3-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate

[2-(4-methylanilino)-2-oxoethyl] 4-[(E)-[3-(3-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate (PubChem CID 126205044) has the molecular formula C26H19N3O6S2 and a molecular weight of 533.59 g/mol. Its IUPAC name is [2-(4-methylanilino)-2-oxoethyl] 4-[(E)-[3-(3-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate.

Molecular Properties

• Compound Name: [2-(4-methylanilino)-2-oxoethyl] 4-[(E)-[3-(3-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
• PubChem CID: 126205044
• Molecular Formula: C26H19N3O6S2
• Molecular Weight: 533.59 g/mol
• Exact Mass: 533.07
• IUPAC Name: [2-(4-methylanilino)-2-oxoethyl] 4-[(E)-[3-(3-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
• SMILES: Cc1ccc(NC(=O)COC(=O)c2ccc(/C=C3/SC(=S)N(c4cccc([N+](=O)[O-])c4)C3=O)cc2)cc1
• InChI: InChI=1S/C26H19N3O6S2/c1-16-5-11-19(12-6-16)27-23(30)15-35-25(32)18-9-7-17(8-10-18)13-22-24(31)28(26(36)37-22)20-3-2-4-21(14-20)29(33)34/h2-14H,15H2,1H3,(H,27,30)/b22-13+
• InChIKey: LHMLUSHWHZJTIW-LPYMAVHISA-N
• XLogP: 5.10
• TPSA: 118.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.59
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 4-[(E)-[3-(3-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate?

The IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 4-[(E)-[3-(3-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate (CID 126205044) is [2-(4-methylanilino)-2-oxoethyl] 4-[(E)-[3-(3-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate.

What is the SMILES notation for [2-(4-methylanilino)-2-oxoethyl] 4-[(E)-[3-(3-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate?

The canonical SMILES for [2-(4-methylanilino)-2-oxoethyl] 4-[(E)-[3-(3-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate is Cc1ccc(NC(=O)COC(=O)c2ccc(/C=C3/SC(=S)N(c4cccc([N+](=O)[O-])c4)C3=O)cc2)cc1.

What is the InChIKey of [2-(4-methylanilino)-2-oxoethyl] 4-[(E)-[3-(3-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate?

The InChIKey is LHMLUSHWHZJTIW-LPYMAVHISA-N. The full InChI is InChI=1S/C26H19N3O6S2/c1-16-5-11-19(12-6-16)27-23(30)15-35-25(32)18-9-7-17(8-10-18)13-22-24(31)28(26(36)37-22)20-3-2-4-21(14-20)29(33)34/h2-14H,15H2,1H3,(H,27,30)/b22-13+.

What are the key properties of [2-(4-methylanilino)-2-oxoethyl] 4-[(E)-[3-(3-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate?

[2-(4-methylanilino)-2-oxoethyl] 4-[(E)-[3-(3-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate has a molecular weight of 533.59 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-methylanilino)-2-oxoethyl] 4-[(E)-[3-(3-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate is sourced from PubChem (CID 126205044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).