N-[5-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

C26H21N3O4S2 — CID 3610540

About N-[5-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

N-[5-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (PubChem CID 3610540) has the molecular formula C26H21N3O4S2 and a molecular weight of 503.61 g/mol. Its IUPAC name is N-[5-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: N-[5-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• PubChem CID: 3610540
• Molecular Formula: C26H21N3O4S2
• Molecular Weight: 503.61 g/mol
• Exact Mass: 503.10
• IUPAC Name: N-[5-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• SMILES: Cc1ccc(NC(=O)COc2ccc(C=C3SC(=S)N(NC(=O)c4ccccc4)C3=O)cc2)cc1
• InChI: InChI=1S/C26H21N3O4S2/c1-17-7-11-20(12-8-17)27-23(30)16-33-21-13-9-18(10-14-21)15-22-25(32)29(26(34)35-22)28-24(31)19-5-3-2-4-6-19/h2-15H,16H2,1H3,(H,27,30)(H,28,31)
• InChIKey: ZXHIPZKCFHLRQQ-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.61
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[5-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The IUPAC name of N-[5-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (CID 3610540) is N-[5-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

What is the SMILES notation for N-[5-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The canonical SMILES for N-[5-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is Cc1ccc(NC(=O)COc2ccc(C=C3SC(=S)N(NC(=O)c4ccccc4)C3=O)cc2)cc1.

What is the InChIKey of N-[5-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The InChIKey is ZXHIPZKCFHLRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O4S2/c1-17-7-11-20(12-8-17)27-23(30)16-33-21-13-9-18(10-14-21)15-22-25(32)29(26(34)35-22)28-24(31)19-5-3-2-4-6-19/h2-15H,16H2,1H3,(H,27,30)(H,28,31).

What are the key properties of N-[5-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

N-[5-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 503.61 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 3610540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).