6-butoxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromene;(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C29H37NO6S — CID 143852298

About 6-butoxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromene;(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

6-butoxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromene;(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 143852298) has the molecular formula C29H37NO6S and a molecular weight of 527.68 g/mol. Its IUPAC name is 6-butoxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromene;(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 6-butoxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromene;(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 143852298
• Molecular Formula: C29H37NO6S
• Molecular Weight: 527.68 g/mol
• Exact Mass: 527.23
• IUPAC Name: 6-butoxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromene;(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CCCCOc1c(C)c(C)c2c(c1C)CCC(C)O2.COc1ccc(/C=C2/SC(=O)NC2=O)cc1OC
• InChI: InChI=1S/C17H26O2.C12H11NO4S/c1-6-7-10-18-16-12(3)13(4)17-15(14(16)5)9-8-11(2)19-17;1-16-8-4-3-7(5-9(8)17-2)6-10-11(14)13-12(15)18-10/h11H,6-10H2,1-5H3;3-6H,1-2H3,(H,13,14,15)/b;10-6+
• InChIKey: SUXBLZCTHNBWEE-LOQGCFKBSA-N
• XLogP: 6.53
• TPSA: 83.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.68
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 6-butoxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromene;(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 6-butoxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromene;(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 143852298) is 6-butoxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromene;(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 6-butoxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromene;(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 6-butoxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromene;(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is CCCCOc1c(C)c(C)c2c(c1C)CCC(C)O2.COc1ccc(/C=C2/SC(=O)NC2=O)cc1OC.

What is the InChIKey of 6-butoxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromene;(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is SUXBLZCTHNBWEE-LOQGCFKBSA-N. The full InChI is InChI=1S/C17H26O2.C12H11NO4S/c1-6-7-10-18-16-12(3)13(4)17-15(14(16)5)9-8-11(2)19-17;1-16-8-4-3-7(5-9(8)17-2)6-10-11(14)13-12(15)18-10/h11H,6-10H2,1-5H3;3-6H,1-2H3,(H,13,14,15)/b;10-6+.

What are the key properties of 6-butoxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromene;(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

6-butoxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromene;(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 527.68 g/mol, XLogP of 6.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-butoxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromene;(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 143852298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).