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

C21H20N2O5S — CID 19706972

IUPAC5-[[4-[2-(5-methyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCc1cccc2c1C(=O)N(CCOc1ccc(CC3SC(=O)NC3=O)cc1)CO2
InChIInChI=1S/C21H20N2O5S/c1-13-3-2-4-16-18(13)20(25)23(12-28-16)9-10-27-15-7-5-14(6-8-15)11-17-19(24)22-21(26)29-17/h2-8,17H,9-12H2,1H3,(H,22,24,26)
InChIKeyVVMGYCRJTCVKTG-UHFFFAOYSA-N
MW412.47 g/mol
LogP2.76
Rot. Bonds6

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

5-[[4-[2-(5-methyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 19706972) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is 5-[[4-[2-(5-methyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[2-(5-methyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID19706972
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Name5-[[4-[2-(5-methyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCc1cccc2c1C(=O)N(CCOc1ccc(CC3SC(=O)NC3=O)cc1)CO2
InChIInChI=1S/C21H20N2O5S/c1-13-3-2-4-16-18(13)20(25)23(12-28-16)9-10-27-15-7-5-14(6-8-15)11-17-19(24)22-21(26)29-17/h2-8,17H,9-12H2,1H3,(H,22,24,26)
InChIKeyVVMGYCRJTCVKTG-UHFFFAOYSA-N
XLogP2.76
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(5-methyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[2-(5-methyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 19706972) is 5-[[4-[2-(5-methyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[2-(5-methyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[2-(5-methyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is Cc1cccc2c1C(=O)N(CCOc1ccc(CC3SC(=O)NC3=O)cc1)CO2.
What is the InChIKey of 5-[[4-[2-(5-methyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is VVMGYCRJTCVKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-13-3-2-4-16-18(13)20(25)23(12-28-16)9-10-27-15-7-5-14(6-8-15)11-17-19(24)22-21(26)29-17/h2-8,17H,9-12H2,1H3,(H,22,24,26).
What are the key properties of 5-[[4-[2-(5-methyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[2-(5-methyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 412.47 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(5-methyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 19706972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).