5-[[4-[2-(4-oxo-7-propan-2-yl-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C23H24N2O5S — CID 19706996

IUPAC5-[[4-[2-(4-oxo-7-propan-2-yl-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCC(C)c1ccc2c(c1)OCN(CCOc1ccc(CC3SC(=O)NC3=O)cc1)C2=O
InChIInChI=1S/C23H24N2O5S/c1-14(2)16-5-8-18-19(12-16)30-13-25(22(18)27)9-10-29-17-6-3-15(4-7-17)11-20-21(26)24-23(28)31-20/h3-8,12,14,20H,9-11,13H2,1-2H3,(H,24,26,28)
InChIKeyXKUJNGQWLJYIAY-UHFFFAOYSA-N
MW440.52 g/mol
LogP3.58
Rot. Bonds7

About 5-[[4-[2-(4-oxo-7-propan-2-yl-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-[2-(4-oxo-7-propan-2-yl-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 19706996) has the molecular formula C23H24N2O5S and a molecular weight of 440.52 g/mol. Its IUPAC name is 5-[[4-[2-(4-oxo-7-propan-2-yl-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[2-(4-oxo-7-propan-2-yl-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID19706996
Molecular FormulaC23H24N2O5S
Molecular Weight440.52 g/mol
Exact Mass440.14
IUPAC Name5-[[4-[2-(4-oxo-7-propan-2-yl-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCC(C)c1ccc2c(c1)OCN(CCOc1ccc(CC3SC(=O)NC3=O)cc1)C2=O
InChIInChI=1S/C23H24N2O5S/c1-14(2)16-5-8-18-19(12-16)30-13-25(22(18)27)9-10-29-17-6-3-15(4-7-17)11-20-21(26)24-23(28)31-20/h3-8,12,14,20H,9-11,13H2,1-2H3,(H,24,26,28)
InChIKeyXKUJNGQWLJYIAY-UHFFFAOYSA-N
XLogP3.58
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-oxo-7-propan-2-yl-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[2-(4-oxo-7-propan-2-yl-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 19706996) is 5-[[4-[2-(4-oxo-7-propan-2-yl-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[2-(4-oxo-7-propan-2-yl-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[2-(4-oxo-7-propan-2-yl-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is CC(C)c1ccc2c(c1)OCN(CCOc1ccc(CC3SC(=O)NC3=O)cc1)C2=O.
What is the InChIKey of 5-[[4-[2-(4-oxo-7-propan-2-yl-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is XKUJNGQWLJYIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5S/c1-14(2)16-5-8-18-19(12-16)30-13-25(22(18)27)9-10-29-17-6-3-15(4-7-17)11-20-21(26)24-23(28)31-20/h3-8,12,14,20H,9-11,13H2,1-2H3,(H,24,26,28).
What are the key properties of 5-[[4-[2-(4-oxo-7-propan-2-yl-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[2-(4-oxo-7-propan-2-yl-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 440.52 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(4-oxo-7-propan-2-yl-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 19706996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).