5-[[4-(3,3-dimethylbutyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione

C16H21NO2S — CID 54157642

IUPAC5-[[4-(3,3-dimethylbutyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCC(C)(C)CCc1ccc(CC2SC(=O)NC2=O)cc1
InChIInChI=1S/C16H21NO2S/c1-16(2,3)9-8-11-4-6-12(7-5-11)10-13-14(18)17-15(19)20-13/h4-7,13H,8-10H2,1-3H3,(H,17,18,19)
InChIKeyOMFJGOLTQZDRJO-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.56
Rot. Bonds4

About 5-[[4-(3,3-dimethylbutyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-(3,3-dimethylbutyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 54157642) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is 5-[[4-(3,3-dimethylbutyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-(3,3-dimethylbutyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID54157642
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Name5-[[4-(3,3-dimethylbutyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCC(C)(C)CCc1ccc(CC2SC(=O)NC2=O)cc1
InChIInChI=1S/C16H21NO2S/c1-16(2,3)9-8-11-4-6-12(7-5-11)10-13-14(18)17-15(19)20-13/h4-7,13H,8-10H2,1-3H3,(H,17,18,19)
InChIKeyOMFJGOLTQZDRJO-UHFFFAOYSA-N
XLogP3.56
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(3,3-dimethylbutyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-(3,3-dimethylbutyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 54157642) is 5-[[4-(3,3-dimethylbutyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-(3,3-dimethylbutyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-(3,3-dimethylbutyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione is CC(C)(C)CCc1ccc(CC2SC(=O)NC2=O)cc1.
What is the InChIKey of 5-[[4-(3,3-dimethylbutyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is OMFJGOLTQZDRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-16(2,3)9-8-11-4-6-12(7-5-11)10-13-14(18)17-15(19)20-13/h4-7,13H,8-10H2,1-3H3,(H,17,18,19).
What are the key properties of 5-[[4-(3,3-dimethylbutyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-(3,3-dimethylbutyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 291.42 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(3,3-dimethylbutyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 54157642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).