5-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentyl]-2-methylphenyl]methylidene]-1,3-thiazolidine-2,4-dione

C29H37NO4S — CID 173203066

IUPAC5-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentyl]-2-methylphenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCC(CCc1ccc(C=C2SC(=O)NC2=O)c(C)c1)c1ccc(OCC(O)C(C)(C)C)c(C)c1
InChIInChI=1S/C29H37NO4S/c1-7-21(23-12-13-24(19(3)15-23)34-17-26(31)29(4,5)6)10-8-20-9-11-22(18(2)14-20)16-25-27(32)30-28(33)35-25/h9,11-16,21,26,31H,7-8,10,17H2,1-6H3,(H,30,32,33)
InChIKeyBSAJGDKWKAAXGU-UHFFFAOYSA-N
MW495.69 g/mol
LogP6.54
Rot. Bonds9

About 5-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentyl]-2-methylphenyl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentyl]-2-methylphenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 173203066) has the molecular formula C29H37NO4S and a molecular weight of 495.69 g/mol. Its IUPAC name is 5-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentyl]-2-methylphenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentyl]-2-methylphenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID173203066
Molecular FormulaC29H37NO4S
Molecular Weight495.69 g/mol
Exact Mass495.24
IUPAC Name5-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentyl]-2-methylphenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCC(CCc1ccc(C=C2SC(=O)NC2=O)c(C)c1)c1ccc(OCC(O)C(C)(C)C)c(C)c1
InChIInChI=1S/C29H37NO4S/c1-7-21(23-12-13-24(19(3)15-23)34-17-26(31)29(4,5)6)10-8-20-9-11-22(18(2)14-20)16-25-27(32)30-28(33)35-25/h9,11-16,21,26,31H,7-8,10,17H2,1-6H3,(H,30,32,33)
InChIKeyBSAJGDKWKAAXGU-UHFFFAOYSA-N
XLogP6.54
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.69
LogP ≤ 56.54
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentyl]-2-methylphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentyl]-2-methylphenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 173203066) is 5-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentyl]-2-methylphenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentyl]-2-methylphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentyl]-2-methylphenyl]methylidene]-1,3-thiazolidine-2,4-dione is CCC(CCc1ccc(C=C2SC(=O)NC2=O)c(C)c1)c1ccc(OCC(O)C(C)(C)C)c(C)c1.
What is the InChIKey of 5-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentyl]-2-methylphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is BSAJGDKWKAAXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37NO4S/c1-7-21(23-12-13-24(19(3)15-23)34-17-26(31)29(4,5)6)10-8-20-9-11-22(18(2)14-20)16-25-27(32)30-28(33)35-25/h9,11-16,21,26,31H,7-8,10,17H2,1-6H3,(H,30,32,33).
What are the key properties of 5-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentyl]-2-methylphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentyl]-2-methylphenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 495.69 g/mol, XLogP of 6.54, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentyl]-2-methylphenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 173203066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).