(5Z)-3-(4-butylphenyl)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C29H37NO4S — CID 18837095

About (5Z)-3-(4-butylphenyl)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-(4-butylphenyl)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 18837095) has the molecular formula C29H37NO4S and a molecular weight of 495.69 g/mol. Its IUPAC name is (5Z)-3-(4-butylphenyl)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-(4-butylphenyl)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 18837095
• Molecular Formula: C29H37NO4S
• Molecular Weight: 495.69 g/mol
• Exact Mass: 495.24
• IUPAC Name: (5Z)-3-(4-butylphenyl)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CCCCCCCCOc1ccc(/C=C2\SC(=O)N(c3ccc(CCCC)cc3)C2=O)cc1OC
• InChI: InChI=1S/C29H37NO4S/c1-4-6-8-9-10-11-19-34-25-18-15-23(20-26(25)33-3)21-27-28(31)30(29(32)35-27)24-16-13-22(14-17-24)12-7-5-2/h13-18,20-21H,4-12,19H2,1-3H3/b27-21-
• InChIKey: ICRVDNYPBOZZKW-MEFGMAGPSA-N
• XLogP: 8.02
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.69
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4-butylphenyl)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-(4-butylphenyl)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 18837095) is (5Z)-3-(4-butylphenyl)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-3-(4-butylphenyl)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-3-(4-butylphenyl)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is CCCCCCCCOc1ccc(/C=C2\SC(=O)N(c3ccc(CCCC)cc3)C2=O)cc1OC.

What is the InChIKey of (5Z)-3-(4-butylphenyl)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is ICRVDNYPBOZZKW-MEFGMAGPSA-N. The full InChI is InChI=1S/C29H37NO4S/c1-4-6-8-9-10-11-19-34-25-18-15-23(20-26(25)33-3)21-27-28(31)30(29(32)35-27)24-16-13-22(14-17-24)12-7-5-2/h13-18,20-21H,4-12,19H2,1-3H3/b27-21-.

What are the key properties of (5Z)-3-(4-butylphenyl)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

(5Z)-3-(4-butylphenyl)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 495.69 g/mol, XLogP of 8.02, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(4-butylphenyl)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 18837095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).