(7Z)-3-(1,3-benzodioxol-5-ylmethyl)-7-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[2,3-c][1,2,4]triazine-4,6-dione

C24H14N4O7S — CID 6521303

IUPAC(7Z)-3-(1,3-benzodioxol-5-ylmethyl)-7-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[2,3-c][1,2,4]triazine-4,6-dione
SMILESO=c1c(Cc2ccc3c(c2)OCO3)nnc2s/c(=C\c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n12
InChIInChI=1S/C24H14N4O7S/c29-22-16(9-13-5-7-19-20(10-13)34-12-33-19)25-26-24-27(22)23(30)21(36-24)11-14-6-8-18(35-14)15-3-1-2-4-17(15)28(31)32/h1-8,10-11H,9,12H2/b21-11-
InChIKeyQZZJCWFYDTZGOC-NHDPSOOVSA-N
MW502.46 g/mol
LogP2.55
Rot. Bonds5

About (7Z)-3-(1,3-benzodioxol-5-ylmethyl)-7-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[2,3-c][1,2,4]triazine-4,6-dione

(7Z)-3-(1,3-benzodioxol-5-ylmethyl)-7-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[2,3-c][1,2,4]triazine-4,6-dione (PubChem CID 6521303) has the molecular formula C24H14N4O7S and a molecular weight of 502.46 g/mol. Its IUPAC name is (7Z)-3-(1,3-benzodioxol-5-ylmethyl)-7-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[2,3-c][1,2,4]triazine-4,6-dione.

Molecular Properties

Compound Name(7Z)-3-(1,3-benzodioxol-5-ylmethyl)-7-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[2,3-c][1,2,4]triazine-4,6-dione
PubChem CID6521303
Molecular FormulaC24H14N4O7S
Molecular Weight502.46 g/mol
Exact Mass502.06
IUPAC Name(7Z)-3-(1,3-benzodioxol-5-ylmethyl)-7-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[2,3-c][1,2,4]triazine-4,6-dione
SMILESO=c1c(Cc2ccc3c(c2)OCO3)nnc2s/c(=C\c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n12
InChIInChI=1S/C24H14N4O7S/c29-22-16(9-13-5-7-19-20(10-13)34-12-33-19)25-26-24-27(22)23(30)21(36-24)11-14-6-8-18(35-14)15-3-1-2-4-17(15)28(31)32/h1-8,10-11H,9,12H2/b21-11-
InChIKeyQZZJCWFYDTZGOC-NHDPSOOVSA-N
XLogP2.55
TPSA139.07 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.46
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (7Z)-3-(1,3-benzodioxol-5-ylmethyl)-7-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[2,3-c][1,2,4]triazine-4,6-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 (7Z)-3-(1,3-benzodioxol-5-ylmethyl)-7-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[2,3-c][1,2,4]triazine-4,6-dione?
The IUPAC name of (7Z)-3-(1,3-benzodioxol-5-ylmethyl)-7-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[2,3-c][1,2,4]triazine-4,6-dione (CID 6521303) is (7Z)-3-(1,3-benzodioxol-5-ylmethyl)-7-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[2,3-c][1,2,4]triazine-4,6-dione.
What is the SMILES notation for (7Z)-3-(1,3-benzodioxol-5-ylmethyl)-7-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[2,3-c][1,2,4]triazine-4,6-dione?
The canonical SMILES for (7Z)-3-(1,3-benzodioxol-5-ylmethyl)-7-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[2,3-c][1,2,4]triazine-4,6-dione is O=c1c(Cc2ccc3c(c2)OCO3)nnc2s/c(=C\c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n12.
What is the InChIKey of (7Z)-3-(1,3-benzodioxol-5-ylmethyl)-7-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[2,3-c][1,2,4]triazine-4,6-dione?
The InChIKey is QZZJCWFYDTZGOC-NHDPSOOVSA-N. The full InChI is InChI=1S/C24H14N4O7S/c29-22-16(9-13-5-7-19-20(10-13)34-12-33-19)25-26-24-27(22)23(30)21(36-24)11-14-6-8-18(35-14)15-3-1-2-4-17(15)28(31)32/h1-8,10-11H,9,12H2/b21-11-.
What are the key properties of (7Z)-3-(1,3-benzodioxol-5-ylmethyl)-7-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[2,3-c][1,2,4]triazine-4,6-dione?
(7Z)-3-(1,3-benzodioxol-5-ylmethyl)-7-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[2,3-c][1,2,4]triazine-4,6-dione has a molecular weight of 502.46 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-3-(1,3-benzodioxol-5-ylmethyl)-7-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[2,3-c][1,2,4]triazine-4,6-dione is sourced from PubChem (CID 6521303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).