5-[[4-[2-(4-methyl-6-oxo-2-propylpyrimidin-1-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C20H23N3O4S — CID 15490949

IUPAC5-[[4-[2-(4-methyl-6-oxo-2-propylpyrimidin-1-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCCCc1nc(C)cc(=O)n1CCOc1ccc(CC2SC(=O)NC2=O)cc1
InChIInChI=1S/C20H23N3O4S/c1-3-4-17-21-13(2)11-18(24)23(17)9-10-27-15-7-5-14(6-8-15)12-16-19(25)22-20(26)28-16/h5-8,11,16H,3-4,9-10,12H2,1-2H3,(H,22,25,26)
InChIKeyBOBBACCHXQYJKT-UHFFFAOYSA-N
MW401.49 g/mol
LogP2.48
Rot. Bonds8

About 5-[[4-[2-(4-methyl-6-oxo-2-propylpyrimidin-1-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-[2-(4-methyl-6-oxo-2-propylpyrimidin-1-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 15490949) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is 5-[[4-[2-(4-methyl-6-oxo-2-propylpyrimidin-1-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[2-(4-methyl-6-oxo-2-propylpyrimidin-1-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID15490949
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Name5-[[4-[2-(4-methyl-6-oxo-2-propylpyrimidin-1-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCCCc1nc(C)cc(=O)n1CCOc1ccc(CC2SC(=O)NC2=O)cc1
InChIInChI=1S/C20H23N3O4S/c1-3-4-17-21-13(2)11-18(24)23(17)9-10-27-15-7-5-14(6-8-15)12-16-19(25)22-20(26)28-16/h5-8,11,16H,3-4,9-10,12H2,1-2H3,(H,22,25,26)
InChIKeyBOBBACCHXQYJKT-UHFFFAOYSA-N
XLogP2.48
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.48
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-[[4-[2-(4-methyl-6-oxo-2-propylpyrimidin-1-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[2-(4-methyl-6-oxo-2-propylpyrimidin-1-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 15490949) is 5-[[4-[2-(4-methyl-6-oxo-2-propylpyrimidin-1-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[2-(4-methyl-6-oxo-2-propylpyrimidin-1-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[2-(4-methyl-6-oxo-2-propylpyrimidin-1-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is CCCc1nc(C)cc(=O)n1CCOc1ccc(CC2SC(=O)NC2=O)cc1.
What is the InChIKey of 5-[[4-[2-(4-methyl-6-oxo-2-propylpyrimidin-1-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is BOBBACCHXQYJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-3-4-17-21-13(2)11-18(24)23(17)9-10-27-15-7-5-14(6-8-15)12-16-19(25)22-20(26)28-16/h5-8,11,16H,3-4,9-10,12H2,1-2H3,(H,22,25,26).
What are the key properties of 5-[[4-[2-(4-methyl-6-oxo-2-propylpyrimidin-1-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[2-(4-methyl-6-oxo-2-propylpyrimidin-1-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 401.49 g/mol, XLogP of 2.48, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(4-methyl-6-oxo-2-propylpyrimidin-1-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 15490949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).