(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione

C23H33NO3S — CID 126220422

About (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione

(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione (PubChem CID 126220422) has the molecular formula C23H33NO3S and a molecular weight of 403.59 g/mol. Its IUPAC name is (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione
• PubChem CID: 126220422
• Molecular Formula: C23H33NO3S
• Molecular Weight: 403.59 g/mol
• Exact Mass: 403.22
• IUPAC Name: (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione
• SMILES: CCCCCN1C(=O)S/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O
• InChI: InChI=1S/C23H33NO3S/c1-8-9-10-11-24-20(26)18(28-21(24)27)14-15-12-16(22(2,3)4)19(25)17(13-15)23(5,6)7/h12-14,25H,8-11H2,1-7H3/b18-14-
• InChIKey: WQWHABMCZAELGC-JXAWBTAJSA-N
• XLogP: 6.21
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.59
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione (CID 126220422) is (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione is CCCCCN1C(=O)S/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O.

What is the InChIKey of (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione?

The InChIKey is WQWHABMCZAELGC-JXAWBTAJSA-N. The full InChI is InChI=1S/C23H33NO3S/c1-8-9-10-11-24-20(26)18(28-21(24)27)14-15-12-16(22(2,3)4)19(25)17(13-15)23(5,6)7/h12-14,25H,8-11H2,1-7H3/b18-14-.

What are the key properties of (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione?

(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione has a molecular weight of 403.59 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126220422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).