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

C28H31NO5S — CID 11504165

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

(5Z)-5-[[3-methyl-4-[(2,5,7,8-tetramethyl-6-prop-2-enoxy-3,4-dihydrochromen-2-yl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 11504165) has the molecular formula C28H31NO5S and a molecular weight of 493.63 g/mol. Its IUPAC name is (5Z)-5-[[3-methyl-4-[(2,5,7,8-tetramethyl-6-prop-2-enoxy-3,4-dihydrochromen-2-yl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[3-methyl-4-[(2,5,7,8-tetramethyl-6-prop-2-enoxy-3,4-dihydrochromen-2-yl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 11504165
• Molecular Formula: C28H31NO5S
• Molecular Weight: 493.63 g/mol
• Exact Mass: 493.19
• IUPAC Name: (5Z)-5-[[3-methyl-4-[(2,5,7,8-tetramethyl-6-prop-2-enoxy-3,4-dihydrochromen-2-yl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: C=CCOc1c(C)c(C)c2c(c1C)CCC(C)(COc1ccc(/C=C3\SC(=O)NC3=O)cc1C)O2
• InChI: InChI=1S/C28H31NO5S/c1-7-12-32-24-17(3)18(4)25-21(19(24)5)10-11-28(6,34-25)15-33-22-9-8-20(13-16(22)2)14-23-26(30)29-27(31)35-23/h7-9,13-14H,1,10-12,15H2,2-6H3,(H,29,30,31)/b23-14-
• InChIKey: FQGJUVGQQLATAC-UCQKPKSFSA-N
• XLogP: 5.97
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.63
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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-methyl-4-[(2,5,7,8-tetramethyl-6-prop-2-enoxy-3,4-dihydrochromen-2-yl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[3-methyl-4-[(2,5,7,8-tetramethyl-6-prop-2-enoxy-3,4-dihydrochromen-2-yl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 11504165) is (5Z)-5-[[3-methyl-4-[(2,5,7,8-tetramethyl-6-prop-2-enoxy-3,4-dihydrochromen-2-yl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-5-[[3-methyl-4-[(2,5,7,8-tetramethyl-6-prop-2-enoxy-3,4-dihydrochromen-2-yl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is C=CCOc1c(C)c(C)c2c(c1C)CCC(C)(COc1ccc(/C=C3\SC(=O)NC3=O)cc1C)O2.

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

The InChIKey is FQGJUVGQQLATAC-UCQKPKSFSA-N. The full InChI is InChI=1S/C28H31NO5S/c1-7-12-32-24-17(3)18(4)25-21(19(24)5)10-11-28(6,34-25)15-33-22-9-8-20(13-16(22)2)14-23-26(30)29-27(31)35-23/h7-9,13-14H,1,10-12,15H2,2-6H3,(H,29,30,31)/b23-14-.

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

(5Z)-5-[[3-methyl-4-[(2,5,7,8-tetramethyl-6-prop-2-enoxy-3,4-dihydrochromen-2-yl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 493.63 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-methyl-4-[(2,5,7,8-tetramethyl-6-prop-2-enoxy-3,4-dihydrochromen-2-yl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 11504165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).