3-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]propanamide

C26H23N3O2S3 — CID 4760159

About 3-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]propanamide

3-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]propanamide (PubChem CID 4760159) has the molecular formula C26H23N3O2S3 and a molecular weight of 505.69 g/mol. Its IUPAC name is 3-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]propanamide.

Molecular Properties

• Compound Name: 3-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]propanamide
• PubChem CID: 4760159
• Molecular Formula: C26H23N3O2S3
• Molecular Weight: 505.69 g/mol
• Exact Mass: 505.10
• IUPAC Name: 3-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]propanamide
• SMILES: Cc1cccc(Cc2cnc(NC(=O)CCN3C(=O)C(=CC=Cc4ccccc4)SC3=S)s2)c1
• InChI: InChI=1S/C26H23N3O2S3/c1-18-7-5-11-20(15-18)16-21-17-27-25(33-21)28-23(30)13-14-29-24(31)22(34-26(29)32)12-6-10-19-8-3-2-4-9-19/h2-12,15,17H,13-14,16H2,1H3,(H,27,28,30)
• InChIKey: YLNUKBMDRRETSL-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.69
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
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 3-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]propanamide?

The IUPAC name of 3-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]propanamide (CID 4760159) is 3-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]propanamide.

What is the SMILES notation for 3-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]propanamide?

The canonical SMILES for 3-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]propanamide is Cc1cccc(Cc2cnc(NC(=O)CCN3C(=O)C(=CC=Cc4ccccc4)SC3=S)s2)c1.

What is the InChIKey of 3-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]propanamide?

The InChIKey is YLNUKBMDRRETSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O2S3/c1-18-7-5-11-20(15-18)16-21-17-27-25(33-21)28-23(30)13-14-29-24(31)22(34-26(29)32)12-6-10-19-8-3-2-4-9-19/h2-12,15,17H,13-14,16H2,1H3,(H,27,28,30).

What are the key properties of 3-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]propanamide?

3-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]propanamide has a molecular weight of 505.69 g/mol, XLogP of 5.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 4760159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).