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

C20H15N3O7S — CID 19706964

IUPAC(5Z)-5-[[4-[2-(6-nitro-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccc(OCCN3COc4ccc([N+](=O)[O-])cc4C3=O)cc2)S1
InChIInChI=1S/C20H15N3O7S/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/h1-6,9-10H,7-8,11H2,(H,21,24,26)/b17-9-
InChIKeyATZOFPVLIQCLCI-MFOYZWKCSA-N
MW441.42 g/mol
LogP2.79
Rot. Bonds6

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

(5Z)-5-[[4-[2-(6-nitro-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 19706964) has the molecular formula C20H15N3O7S and a molecular weight of 441.42 g/mol. Its IUPAC name is (5Z)-5-[[4-[2-(6-nitro-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[4-[2-(6-nitro-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID19706964
Molecular FormulaC20H15N3O7S
Molecular Weight441.42 g/mol
Exact Mass441.06
IUPAC Name(5Z)-5-[[4-[2-(6-nitro-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccc(OCCN3COc4ccc([N+](=O)[O-])cc4C3=O)cc2)S1
InChIInChI=1S/C20H15N3O7S/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/h1-6,9-10H,7-8,11H2,(H,21,24,26)/b17-9-
InChIKeyATZOFPVLIQCLCI-MFOYZWKCSA-N
XLogP2.79
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.42
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 (5Z)-5-[[4-[2-(6-nitro-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[4-[2-(6-nitro-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 19706964) is (5Z)-5-[[4-[2-(6-nitro-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[4-[2-(6-nitro-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[4-[2-(6-nitro-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C/c2ccc(OCCN3COc4ccc([N+](=O)[O-])cc4C3=O)cc2)S1.
What is the InChIKey of (5Z)-5-[[4-[2-(6-nitro-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is ATZOFPVLIQCLCI-MFOYZWKCSA-N. The full InChI is InChI=1S/C20H15N3O7S/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/h1-6,9-10H,7-8,11H2,(H,21,24,26)/b17-9-.
What are the key properties of (5Z)-5-[[4-[2-(6-nitro-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[4-[2-(6-nitro-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 441.42 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[2-(6-nitro-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 19706964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).