3-[5-[3-[3-(3,4-dichloroanilino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3,4-dichlorophenyl)propanamide

C24H16Cl4N4O4S4 — CID 4756031

About 3-[5-[3-[3-(3,4-dichloroanilino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3,4-dichlorophenyl)propanamide

3-[5-[3-[3-(3,4-dichloroanilino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3,4-dichlorophenyl)propanamide (PubChem CID 4756031) has the molecular formula C24H16Cl4N4O4S4 and a molecular weight of 694.50 g/mol. Its IUPAC name is 3-[5-[3-[3-(3,4-dichloroanilino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3,4-dichlorophenyl)propanamide.

Molecular Properties

• Compound Name: 3-[5-[3-[3-(3,4-dichloroanilino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3,4-dichlorophenyl)propanamide
• PubChem CID: 4756031
• Molecular Formula: C24H16Cl4N4O4S4
• Molecular Weight: 694.50 g/mol
• Exact Mass: 691.88
• IUPAC Name: 3-[5-[3-[3-(3,4-dichloroanilino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3,4-dichlorophenyl)propanamide
• SMILES: O=C(CCN1C(=O)C(=C2SC(=S)N(CCC(=O)Nc3ccc(Cl)c(Cl)c3)C2=O)SC1=S)Nc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C24H16Cl4N4O4S4/c25-13-3-1-11(9-15(13)27)29-17(33)5-7-31-21(35)19(39-23(31)37)20-22(36)32(24(38)40-20)8-6-18(34)30-12-2-4-14(26)16(28)10-12/h1-4,9-10H,5-8H2,(H,29,33)(H,30,34)
• InChIKey: IYGBBOGCKMVDQV-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.50
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-[3-(3,4-dichloroanilino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3,4-dichlorophenyl)propanamide?

The IUPAC name of 3-[5-[3-[3-(3,4-dichloroanilino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3,4-dichlorophenyl)propanamide (CID 4756031) is 3-[5-[3-[3-(3,4-dichloroanilino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3,4-dichlorophenyl)propanamide.

What is the SMILES notation for 3-[5-[3-[3-(3,4-dichloroanilino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3,4-dichlorophenyl)propanamide?

The canonical SMILES for 3-[5-[3-[3-(3,4-dichloroanilino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3,4-dichlorophenyl)propanamide is O=C(CCN1C(=O)C(=C2SC(=S)N(CCC(=O)Nc3ccc(Cl)c(Cl)c3)C2=O)SC1=S)Nc1ccc(Cl)c(Cl)c1.

What is the InChIKey of 3-[5-[3-[3-(3,4-dichloroanilino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3,4-dichlorophenyl)propanamide?

The InChIKey is IYGBBOGCKMVDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Cl4N4O4S4/c25-13-3-1-11(9-15(13)27)29-17(33)5-7-31-21(35)19(39-23(31)37)20-22(36)32(24(38)40-20)8-6-18(34)30-12-2-4-14(26)16(28)10-12/h1-4,9-10H,5-8H2,(H,29,33)(H,30,34).

What are the key properties of 3-[5-[3-[3-(3,4-dichloroanilino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3,4-dichlorophenyl)propanamide?

3-[5-[3-[3-(3,4-dichloroanilino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3,4-dichlorophenyl)propanamide has a molecular weight of 694.50 g/mol, XLogP of 6.59, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[3-[3-(3,4-dichloroanilino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3,4-dichlorophenyl)propanamide is sourced from PubChem (CID 4756031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).