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

C24H18Br2N4O4S4 — CID 4756036

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

3-[5-[3-[3-(3-bromoanilino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-bromophenyl)propanamide (PubChem CID 4756036) has the molecular formula C24H18Br2N4O4S4 and a molecular weight of 714.51 g/mol. Its IUPAC name is 3-[5-[3-[3-(3-bromoanilino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-bromophenyl)propanamide.

Molecular Properties

• Compound Name: 3-[5-[3-[3-(3-bromoanilino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-bromophenyl)propanamide
• PubChem CID: 4756036
• Molecular Formula: C24H18Br2N4O4S4
• Molecular Weight: 714.51 g/mol
• Exact Mass: 711.86
• IUPAC Name: 3-[5-[3-[3-(3-bromoanilino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-bromophenyl)propanamide
• SMILES: O=C(CCN1C(=O)C(=C2SC(=S)N(CCC(=O)Nc3cccc(Br)c3)C2=O)SC1=S)Nc1cccc(Br)c1
• InChI: InChI=1S/C24H18Br2N4O4S4/c25-13-3-1-5-15(11-13)27-17(31)7-9-29-21(33)19(37-23(29)35)20-22(34)30(24(36)38-20)10-8-18(32)28-16-6-2-4-14(26)12-16/h1-6,11-12H,7-10H2,(H,27,31)(H,28,32)
• InChIKey: WPXCFXSMLKLXAV-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.51
LogP ≤ 5	5.50
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-bromoanilino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-bromophenyl)propanamide?

The IUPAC name of 3-[5-[3-[3-(3-bromoanilino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-bromophenyl)propanamide (CID 4756036) is 3-[5-[3-[3-(3-bromoanilino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-bromophenyl)propanamide.

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

The canonical SMILES for 3-[5-[3-[3-(3-bromoanilino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-bromophenyl)propanamide is O=C(CCN1C(=O)C(=C2SC(=S)N(CCC(=O)Nc3cccc(Br)c3)C2=O)SC1=S)Nc1cccc(Br)c1.

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

The InChIKey is WPXCFXSMLKLXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Br2N4O4S4/c25-13-3-1-5-15(11-13)27-17(31)7-9-29-21(33)19(37-23(29)35)20-22(34)30(24(36)38-20)10-8-18(32)28-16-6-2-4-14(26)12-16/h1-6,11-12H,7-10H2,(H,27,31)(H,28,32).

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

3-[5-[3-[3-(3-bromoanilino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-bromophenyl)propanamide has a molecular weight of 714.51 g/mol, XLogP of 5.50, 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-bromoanilino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-bromophenyl)propanamide is sourced from PubChem (CID 4756036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).