4-[[4-[2-(8-nitro-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione

C20H17N3O7S — CID 67694198

IUPAC4-[[4-[2-(8-nitro-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione
SMILESO=C1NC(Cc2ccc(OCCN3COc4c(cccc4[N+](=O)[O-])C3=O)cc2)C(=O)S1
InChIInChI=1S/C20H17N3O7S/c24-18-14-2-1-3-16(23(27)28)17(14)30-11-22(18)8-9-29-13-6-4-12(5-7-13)10-15-19(25)31-20(26)21-15/h1-7,15H,8-11H2,(H,21,26)
InChIKeyKNRRQAPQPDZXMM-UHFFFAOYSA-N
MW443.44 g/mol
LogP2.36
Rot. Bonds7

About 4-[[4-[2-(8-nitro-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione

4-[[4-[2-(8-nitro-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione (PubChem CID 67694198) has the molecular formula C20H17N3O7S and a molecular weight of 443.44 g/mol. Its IUPAC name is 4-[[4-[2-(8-nitro-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione.

Molecular Properties

Compound Name4-[[4-[2-(8-nitro-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione
PubChem CID67694198
Molecular FormulaC20H17N3O7S
Molecular Weight443.44 g/mol
Exact Mass443.08
IUPAC Name4-[[4-[2-(8-nitro-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione
SMILESO=C1NC(Cc2ccc(OCCN3COc4c(cccc4[N+](=O)[O-])C3=O)cc2)C(=O)S1
InChIInChI=1S/C20H17N3O7S/c24-18-14-2-1-3-16(23(27)28)17(14)30-11-22(18)8-9-29-13-6-4-12(5-7-13)10-15-19(25)31-20(26)21-15/h1-7,15H,8-11H2,(H,21,26)
InChIKeyKNRRQAPQPDZXMM-UHFFFAOYSA-N
XLogP2.36
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.44
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 4-[[4-[2-(8-nitro-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-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 4-[[4-[2-(8-nitro-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione?
The IUPAC name of 4-[[4-[2-(8-nitro-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione (CID 67694198) is 4-[[4-[2-(8-nitro-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione.
What is the SMILES notation for 4-[[4-[2-(8-nitro-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione?
The canonical SMILES for 4-[[4-[2-(8-nitro-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione is O=C1NC(Cc2ccc(OCCN3COc4c(cccc4[N+](=O)[O-])C3=O)cc2)C(=O)S1.
What is the InChIKey of 4-[[4-[2-(8-nitro-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione?
The InChIKey is KNRRQAPQPDZXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O7S/c24-18-14-2-1-3-16(23(27)28)17(14)30-11-22(18)8-9-29-13-6-4-12(5-7-13)10-15-19(25)31-20(26)21-15/h1-7,15H,8-11H2,(H,21,26).
What are the key properties of 4-[[4-[2-(8-nitro-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione?
4-[[4-[2-(8-nitro-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione has a molecular weight of 443.44 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(8-nitro-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione is sourced from PubChem (CID 67694198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).