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

C20H17N3O6S2 — CID 19706991

IUPAC5-[[4-[2-(6-nitro-4-oxo-2H-1,3-benzothiazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc(OCCN3CSc4ccc([N+](=O)[O-])cc4C3=O)cc2)S1
InChIInChI=1S/C20H17N3O6S2/c24-18-17(31-20(26)21-18)9-12-1-4-14(5-2-12)29-8-7-22-11-30-16-6-3-13(23(27)28)10-15(16)19(22)25/h1-6,10,17H,7-9,11H2,(H,21,24,26)
InChIKeyZHZQZEKYPHRRIU-UHFFFAOYSA-N
MW459.51 g/mol
LogP3.07
Rot. Bonds7

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

5-[[4-[2-(6-nitro-4-oxo-2H-1,3-benzothiazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 19706991) has the molecular formula C20H17N3O6S2 and a molecular weight of 459.51 g/mol. Its IUPAC name is 5-[[4-[2-(6-nitro-4-oxo-2H-1,3-benzothiazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[2-(6-nitro-4-oxo-2H-1,3-benzothiazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID19706991
Molecular FormulaC20H17N3O6S2
Molecular Weight459.51 g/mol
Exact Mass459.06
IUPAC Name5-[[4-[2-(6-nitro-4-oxo-2H-1,3-benzothiazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc(OCCN3CSc4ccc([N+](=O)[O-])cc4C3=O)cc2)S1
InChIInChI=1S/C20H17N3O6S2/c24-18-17(31-20(26)21-18)9-12-1-4-14(5-2-12)29-8-7-22-11-30-16-6-3-13(23(27)28)10-15(16)19(22)25/h1-6,10,17H,7-9,11H2,(H,21,24,26)
InChIKeyZHZQZEKYPHRRIU-UHFFFAOYSA-N
XLogP3.07
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 53.07
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(6-nitro-4-oxo-2H-1,3-benzothiazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[2-(6-nitro-4-oxo-2H-1,3-benzothiazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 19706991) is 5-[[4-[2-(6-nitro-4-oxo-2H-1,3-benzothiazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[2-(6-nitro-4-oxo-2H-1,3-benzothiazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[2-(6-nitro-4-oxo-2H-1,3-benzothiazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(Cc2ccc(OCCN3CSc4ccc([N+](=O)[O-])cc4C3=O)cc2)S1.
What is the InChIKey of 5-[[4-[2-(6-nitro-4-oxo-2H-1,3-benzothiazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is ZHZQZEKYPHRRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O6S2/c24-18-17(31-20(26)21-18)9-12-1-4-14(5-2-12)29-8-7-22-11-30-16-6-3-13(23(27)28)10-15(16)19(22)25/h1-6,10,17H,7-9,11H2,(H,21,24,26).
What are the key properties of 5-[[4-[2-(6-nitro-4-oxo-2H-1,3-benzothiazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[2-(6-nitro-4-oxo-2H-1,3-benzothiazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 459.51 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(6-nitro-4-oxo-2H-1,3-benzothiazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 19706991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).