(5Z)-5-[[4-[(2,5,7,8-tetramethyl-6-undecyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C35H47NO4S — CID 158455920

About (5Z)-5-[[4-[(2,5,7,8-tetramethyl-6-undecyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[4-[(2,5,7,8-tetramethyl-6-undecyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 158455920) has the molecular formula C35H47NO4S and a molecular weight of 577.83 g/mol. Its IUPAC name is (5Z)-5-[[4-[(2,5,7,8-tetramethyl-6-undecyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[4-[(2,5,7,8-tetramethyl-6-undecyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 158455920
• Molecular Formula: C35H47NO4S
• Molecular Weight: 577.83 g/mol
• Exact Mass: 577.32
• IUPAC Name: (5Z)-5-[[4-[(2,5,7,8-tetramethyl-6-undecyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CCCCCCCCCCCc1c(C)c(C)c2c(c1C)CCC(C)(COc1ccc(/C=C3\SC(=O)NC3=O)cc1)O2
• InChI: InChI=1S/C35H47NO4S/c1-6-7-8-9-10-11-12-13-14-15-29-24(2)25(3)32-30(26(29)4)20-21-35(5,40-32)23-39-28-18-16-27(17-19-28)22-31-33(37)36-34(38)41-31/h16-19,22H,6-15,20-21,23H2,1-5H3,(H,36,37,38)/b31-22-
• InChIKey: HEOJLNHRSSZCPU-VAMRJTSQSA-N
• XLogP: 9.17
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.83
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	1
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)-5-[[4-[(2,5,7,8-tetramethyl-6-undecyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[4-[(2,5,7,8-tetramethyl-6-undecyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 158455920) is (5Z)-5-[[4-[(2,5,7,8-tetramethyl-6-undecyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[[4-[(2,5,7,8-tetramethyl-6-undecyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[4-[(2,5,7,8-tetramethyl-6-undecyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is CCCCCCCCCCCc1c(C)c(C)c2c(c1C)CCC(C)(COc1ccc(/C=C3\SC(=O)NC3=O)cc1)O2.

What is the InChIKey of (5Z)-5-[[4-[(2,5,7,8-tetramethyl-6-undecyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is HEOJLNHRSSZCPU-VAMRJTSQSA-N. The full InChI is InChI=1S/C35H47NO4S/c1-6-7-8-9-10-11-12-13-14-15-29-24(2)25(3)32-30(26(29)4)20-21-35(5,40-32)23-39-28-18-16-27(17-19-28)22-31-33(37)36-34(38)41-31/h16-19,22H,6-15,20-21,23H2,1-5H3,(H,36,37,38)/b31-22-.

What are the key properties of (5Z)-5-[[4-[(2,5,7,8-tetramethyl-6-undecyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

(5Z)-5-[[4-[(2,5,7,8-tetramethyl-6-undecyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 577.83 g/mol, XLogP of 9.17, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[4-[(2,5,7,8-tetramethyl-6-undecyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 158455920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).