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

C25H29NO4S — CID 74062718

IUPAC5-[[3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(C=C2SC(=O)NC2=O)cc1-c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C25H29NO4S/c1-24(2,3)17-12-15(13-18(21(17)27)25(4,5)6)16-10-14(8-9-19(16)30-7)11-20-22(28)26-23(29)31-20/h8-13,27H,1-7H3,(H,26,28,29)
InChIKeySNKAAIHFRUNSJW-UHFFFAOYSA-N
MW439.58 g/mol
LogP5.99
Rot. Bonds3

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

5-[[3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 74062718) has the molecular formula C25H29NO4S and a molecular weight of 439.58 g/mol. Its IUPAC name is 5-[[3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID74062718
Molecular FormulaC25H29NO4S
Molecular Weight439.58 g/mol
Exact Mass439.18
IUPAC Name5-[[3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(C=C2SC(=O)NC2=O)cc1-c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C25H29NO4S/c1-24(2,3)17-12-15(13-18(21(17)27)25(4,5)6)16-10-14(8-9-19(16)30-7)11-20-22(28)26-23(29)31-20/h8-13,27H,1-7H3,(H,26,28,29)
InChIKeySNKAAIHFRUNSJW-UHFFFAOYSA-N
XLogP5.99
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.58
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 5-[[3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione with MolForge

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Related Compounds

3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methoxybenzaldehyde
CID 86587844
5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 3096053
5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 158844505
5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 54114505
2,6-ditert-butyl-4-[5-(hydroxyiminomethyl)-2-methoxyphenyl]phenol
CID 72505206
methyl 5-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxybenzoate
CID 11130135
[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] methanesulfonate
CID 50871142
[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] (2E)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetate
CID 16627391
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2243892
(5Z)-5-[(4-tert-butylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6374855
5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 3100428
(5Z)-5-[[4-methoxy-3-[3-(trifluoromethyl)phenyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 118069681

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 74062718) is 5-[[3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is COc1ccc(C=C2SC(=O)NC2=O)cc1-c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 5-[[3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is SNKAAIHFRUNSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO4S/c1-24(2,3)17-12-15(13-18(21(17)27)25(4,5)6)16-10-14(8-9-19(16)30-7)11-20-22(28)26-23(29)31-20/h8-13,27H,1-7H3,(H,26,28,29).
What are the key properties of 5-[[3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 439.58 g/mol, XLogP of 5.99, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 74062718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).