N-(4-bromophenyl)-4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanamide

C22H19BrN2O2S2 — CID 5135551

About N-(4-bromophenyl)-4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanamide

N-(4-bromophenyl)-4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanamide (PubChem CID 5135551) has the molecular formula C22H19BrN2O2S2 and a molecular weight of 487.44 g/mol. Its IUPAC name is N-(4-bromophenyl)-4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanamide.

Molecular Properties

• Compound Name: N-(4-bromophenyl)-4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanamide
• PubChem CID: 5135551
• Molecular Formula: C22H19BrN2O2S2
• Molecular Weight: 487.44 g/mol
• Exact Mass: 486.01
• IUPAC Name: N-(4-bromophenyl)-4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanamide
• SMILES: O=C(CCCN1C(=O)C(=CC=Cc2ccccc2)SC1=S)Nc1ccc(Br)cc1
• InChI: InChI=1S/C22H19BrN2O2S2/c23-17-11-13-18(14-12-17)24-20(26)10-5-15-25-21(27)19(29-22(25)28)9-4-8-16-6-2-1-3-7-16/h1-4,6-9,11-14H,5,10,15H2,(H,24,26)
• InChIKey: MWNZAIHDGQGOPI-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.44
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-(4-bromophenyl)-4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanamide?

The IUPAC name of N-(4-bromophenyl)-4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanamide (CID 5135551) is N-(4-bromophenyl)-4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanamide.

What is the SMILES notation for N-(4-bromophenyl)-4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanamide?

The canonical SMILES for N-(4-bromophenyl)-4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanamide is O=C(CCCN1C(=O)C(=CC=Cc2ccccc2)SC1=S)Nc1ccc(Br)cc1.

What is the InChIKey of N-(4-bromophenyl)-4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanamide?

The InChIKey is MWNZAIHDGQGOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN2O2S2/c23-17-11-13-18(14-12-17)24-20(26)10-5-15-25-21(27)19(29-22(25)28)9-4-8-16-6-2-1-3-7-16/h1-4,6-9,11-14H,5,10,15H2,(H,24,26).

What are the key properties of N-(4-bromophenyl)-4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanamide?

N-(4-bromophenyl)-4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanamide has a molecular weight of 487.44 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromophenyl)-4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanamide is sourced from PubChem (CID 5135551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).