(5Z)-3-benzyl-5-[[5-(3-methoxyphenyl)thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione

C22H17NO3S2 — CID 88888379

About (5Z)-3-benzyl-5-[[5-(3-methoxyphenyl)thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-benzyl-5-[[5-(3-methoxyphenyl)thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 88888379) has the molecular formula C22H17NO3S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is (5Z)-3-benzyl-5-[[5-(3-methoxyphenyl)thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-benzyl-5-[[5-(3-methoxyphenyl)thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 88888379
• Molecular Formula: C22H17NO3S2
• Molecular Weight: 407.52 g/mol
• Exact Mass: 407.06
• IUPAC Name: (5Z)-3-benzyl-5-[[5-(3-methoxyphenyl)thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: COc1cccc(-c2ccc(/C=C3\SC(=O)N(Cc4ccccc4)C3=O)s2)c1
• InChI: InChI=1S/C22H17NO3S2/c1-26-17-9-5-8-16(12-17)19-11-10-18(27-19)13-20-21(24)23(22(25)28-20)14-15-6-3-2-4-7-15/h2-13H,14H2,1H3/b20-13-
• InChIKey: OGKNQHJIZATQQC-MOSHPQCFSA-N
• XLogP: 5.66
• TPSA: 46.61 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.52
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
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 (5Z)-3-benzyl-5-[[5-(3-methoxyphenyl)thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-benzyl-5-[[5-(3-methoxyphenyl)thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 88888379) is (5Z)-3-benzyl-5-[[5-(3-methoxyphenyl)thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-3-benzyl-5-[[5-(3-methoxyphenyl)thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-3-benzyl-5-[[5-(3-methoxyphenyl)thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is COc1cccc(-c2ccc(/C=C3\SC(=O)N(Cc4ccccc4)C3=O)s2)c1.

What is the InChIKey of (5Z)-3-benzyl-5-[[5-(3-methoxyphenyl)thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is OGKNQHJIZATQQC-MOSHPQCFSA-N. The full InChI is InChI=1S/C22H17NO3S2/c1-26-17-9-5-8-16(12-17)19-11-10-18(27-19)13-20-21(24)23(22(25)28-20)14-15-6-3-2-4-7-15/h2-13H,14H2,1H3/b20-13-.

What are the key properties of (5Z)-3-benzyl-5-[[5-(3-methoxyphenyl)thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?

(5Z)-3-benzyl-5-[[5-(3-methoxyphenyl)thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 407.52 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-benzyl-5-[[5-(3-methoxyphenyl)thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 88888379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).