5-[[5-[3-[2-(4-methylphenyl)-1,3-oxazol-4-yl]propanoyl]thiophen-2-yl]methyl]-1,3-thiazolidine-2,4-dione

C21H18N2O4S2 — CID 15015689

IUPAC5-[[5-[3-[2-(4-methylphenyl)-1,3-oxazol-4-yl]propanoyl]thiophen-2-yl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCc1ccc(-c2nc(CCC(=O)c3ccc(CC4SC(=O)NC4=O)s3)co2)cc1
InChIInChI=1S/C21H18N2O4S2/c1-12-2-4-13(5-3-12)20-22-14(11-27-20)6-8-16(24)17-9-7-15(28-17)10-18-19(25)23-21(26)29-18/h2-5,7,9,11,18H,6,8,10H2,1H3,(H,23,25,26)
InChIKeyZNFOAFSPJNWALU-UHFFFAOYSA-N
MW426.52 g/mol
LogP4.42
Rot. Bonds7

About 5-[[5-[3-[2-(4-methylphenyl)-1,3-oxazol-4-yl]propanoyl]thiophen-2-yl]methyl]-1,3-thiazolidine-2,4-dione

5-[[5-[3-[2-(4-methylphenyl)-1,3-oxazol-4-yl]propanoyl]thiophen-2-yl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 15015689) has the molecular formula C21H18N2O4S2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 5-[[5-[3-[2-(4-methylphenyl)-1,3-oxazol-4-yl]propanoyl]thiophen-2-yl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[5-[3-[2-(4-methylphenyl)-1,3-oxazol-4-yl]propanoyl]thiophen-2-yl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID15015689
Molecular FormulaC21H18N2O4S2
Molecular Weight426.52 g/mol
Exact Mass426.07
IUPAC Name5-[[5-[3-[2-(4-methylphenyl)-1,3-oxazol-4-yl]propanoyl]thiophen-2-yl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCc1ccc(-c2nc(CCC(=O)c3ccc(CC4SC(=O)NC4=O)s3)co2)cc1
InChIInChI=1S/C21H18N2O4S2/c1-12-2-4-13(5-3-12)20-22-14(11-27-20)6-8-16(24)17-9-7-15(28-17)10-18-19(25)23-21(26)29-18/h2-5,7,9,11,18H,6,8,10H2,1H3,(H,23,25,26)
InChIKeyZNFOAFSPJNWALU-UHFFFAOYSA-N
XLogP4.42
TPSA89.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[5-[3-[2-(4-methylphenyl)-1,3-oxazol-4-yl]propanoyl]thiophen-2-yl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[5-[3-[2-(4-methylphenyl)-1,3-oxazol-4-yl]propanoyl]thiophen-2-yl]methyl]-1,3-thiazolidine-2,4-dione (CID 15015689) is 5-[[5-[3-[2-(4-methylphenyl)-1,3-oxazol-4-yl]propanoyl]thiophen-2-yl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[5-[3-[2-(4-methylphenyl)-1,3-oxazol-4-yl]propanoyl]thiophen-2-yl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[5-[3-[2-(4-methylphenyl)-1,3-oxazol-4-yl]propanoyl]thiophen-2-yl]methyl]-1,3-thiazolidine-2,4-dione is Cc1ccc(-c2nc(CCC(=O)c3ccc(CC4SC(=O)NC4=O)s3)co2)cc1.
What is the InChIKey of 5-[[5-[3-[2-(4-methylphenyl)-1,3-oxazol-4-yl]propanoyl]thiophen-2-yl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is ZNFOAFSPJNWALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4S2/c1-12-2-4-13(5-3-12)20-22-14(11-27-20)6-8-16(24)17-9-7-15(28-17)10-18-19(25)23-21(26)29-18/h2-5,7,9,11,18H,6,8,10H2,1H3,(H,23,25,26).
What are the key properties of 5-[[5-[3-[2-(4-methylphenyl)-1,3-oxazol-4-yl]propanoyl]thiophen-2-yl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[5-[3-[2-(4-methylphenyl)-1,3-oxazol-4-yl]propanoyl]thiophen-2-yl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 426.52 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[3-[2-(4-methylphenyl)-1,3-oxazol-4-yl]propanoyl]thiophen-2-yl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 15015689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).