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

C22H19IN2O2S2 — CID 4760224

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

4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(3-iodophenyl)butanamide (PubChem CID 4760224) has the molecular formula C22H19IN2O2S2 and a molecular weight of 534.44 g/mol. Its IUPAC name is 4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(3-iodophenyl)butanamide.

Molecular Properties

• Compound Name: 4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(3-iodophenyl)butanamide
• PubChem CID: 4760224
• Molecular Formula: C22H19IN2O2S2
• Molecular Weight: 534.44 g/mol
• Exact Mass: 533.99
• IUPAC Name: 4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(3-iodophenyl)butanamide
• SMILES: O=C(CCCN1C(=O)C(=CC=Cc2ccccc2)SC1=S)Nc1cccc(I)c1
• InChI: InChI=1S/C22H19IN2O2S2/c23-17-10-5-11-18(15-17)24-20(26)13-6-14-25-21(27)19(29-22(25)28)12-4-9-16-7-2-1-3-8-16/h1-5,7-12,15H,6,13-14H2,(H,24,26)
• InChIKey: HDXLCASSGDOERT-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.44
LogP ≤ 5	5.47
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': 'iodine', '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 4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(3-iodophenyl)butanamide?

The IUPAC name of 4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(3-iodophenyl)butanamide (CID 4760224) is 4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(3-iodophenyl)butanamide.

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

The canonical SMILES for 4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(3-iodophenyl)butanamide is O=C(CCCN1C(=O)C(=CC=Cc2ccccc2)SC1=S)Nc1cccc(I)c1.

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

The InChIKey is HDXLCASSGDOERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19IN2O2S2/c23-17-10-5-11-18(15-17)24-20(26)13-6-14-25-21(27)19(29-22(25)28)12-4-9-16-7-2-1-3-8-16/h1-5,7-12,15H,6,13-14H2,(H,24,26).

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

4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(3-iodophenyl)butanamide has a molecular weight of 534.44 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(3-iodophenyl)butanamide is sourced from PubChem (CID 4760224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).