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

C26H22N2O3S2 — CID 126353717

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

N-(3-methylphenyl)-2-[4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 126353717) has the molecular formula C26H22N2O3S2 and a molecular weight of 474.61 g/mol. Its IUPAC name is N-(3-methylphenyl)-2-[4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(3-methylphenyl)-2-[4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 126353717
• Molecular Formula: C26H22N2O3S2
• Molecular Weight: 474.61 g/mol
• Exact Mass: 474.11
• IUPAC Name: N-(3-methylphenyl)-2-[4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• SMILES: Cc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4cccc(C)c4)cc3)SC2=S)cc1
• InChI: InChI=1S/C26H22N2O3S2/c1-17-6-10-21(11-7-17)28-25(30)23(33-26(28)32)15-19-8-12-22(13-9-19)31-16-24(29)27-20-5-3-4-18(2)14-20/h3-15H,16H2,1-2H3,(H,27,29)/b23-15-
• InChIKey: NEWKUZWEBVYBDO-HAHDFKILSA-N
• XLogP: 5.73
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.61
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-2-[4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The IUPAC name of N-(3-methylphenyl)-2-[4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (CID 126353717) is N-(3-methylphenyl)-2-[4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

What is the SMILES notation for N-(3-methylphenyl)-2-[4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The canonical SMILES for N-(3-methylphenyl)-2-[4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is Cc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4cccc(C)c4)cc3)SC2=S)cc1.

What is the InChIKey of N-(3-methylphenyl)-2-[4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The InChIKey is NEWKUZWEBVYBDO-HAHDFKILSA-N. The full InChI is InChI=1S/C26H22N2O3S2/c1-17-6-10-21(11-7-17)28-25(30)23(33-26(28)32)15-19-8-12-22(13-9-19)31-16-24(29)27-20-5-3-4-18(2)14-20/h3-15H,16H2,1-2H3,(H,27,29)/b23-15-.

What are the key properties of N-(3-methylphenyl)-2-[4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

N-(3-methylphenyl)-2-[4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 474.61 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methylphenyl)-2-[4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 126353717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).