N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3,5-dimethylphenoxy)propanamide

C23H24N2O4S — CID 46569067

About N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3,5-dimethylphenoxy)propanamide

N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3,5-dimethylphenoxy)propanamide (PubChem CID 46569067) has the molecular formula C23H24N2O4S and a molecular weight of 424.52 g/mol. Its IUPAC name is N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3,5-dimethylphenoxy)propanamide.

Molecular Properties

• Compound Name: N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3,5-dimethylphenoxy)propanamide
• PubChem CID: 46569067
• Molecular Formula: C23H24N2O4S
• Molecular Weight: 424.52 g/mol
• Exact Mass: 424.15
• IUPAC Name: N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3,5-dimethylphenoxy)propanamide
• SMILES: Cc1cc(C)cc(OCCC(=O)NCCN2C(=O)S/C(=C\c3ccccc3)C2=O)c1
• InChI: InChI=1S/C23H24N2O4S/c1-16-12-17(2)14-19(13-16)29-11-8-21(26)24-9-10-25-22(27)20(30-23(25)28)15-18-6-4-3-5-7-18/h3-7,12-15H,8-11H2,1-2H3,(H,24,26)/b20-15-
• InChIKey: JPIKBDVUAGIGGR-HKWRFOASSA-N
• XLogP: 3.93
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.52
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3,5-dimethylphenoxy)propanamide?

The IUPAC name of N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3,5-dimethylphenoxy)propanamide (CID 46569067) is N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3,5-dimethylphenoxy)propanamide.

What is the SMILES notation for N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3,5-dimethylphenoxy)propanamide?

The canonical SMILES for N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3,5-dimethylphenoxy)propanamide is Cc1cc(C)cc(OCCC(=O)NCCN2C(=O)S/C(=C\c3ccccc3)C2=O)c1.

What is the InChIKey of N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3,5-dimethylphenoxy)propanamide?

The InChIKey is JPIKBDVUAGIGGR-HKWRFOASSA-N. The full InChI is InChI=1S/C23H24N2O4S/c1-16-12-17(2)14-19(13-16)29-11-8-21(26)24-9-10-25-22(27)20(30-23(25)28)15-18-6-4-3-5-7-18/h3-7,12-15H,8-11H2,1-2H3,(H,24,26)/b20-15-.

What are the key properties of N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3,5-dimethylphenoxy)propanamide?

N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3,5-dimethylphenoxy)propanamide has a molecular weight of 424.52 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3,5-dimethylphenoxy)propanamide is sourced from PubChem (CID 46569067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).