2-(4-methoxyphenyl)-5-[(3-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C18H12N4O4S — CID 1326850

IUPAC2-(4-methoxyphenyl)-5-[(3-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCOc1ccc(-c2nc3sc(=Cc4cccc([N+](=O)[O-])c4)c(=O)n3n2)cc1
InChIInChI=1S/C18H12N4O4S/c1-26-14-7-5-12(6-8-14)16-19-18-21(20-16)17(23)15(27-18)10-11-3-2-4-13(9-11)22(24)25/h2-10H,1H3
InChIKeyZLAMWTVEPPIBGP-UHFFFAOYSA-N
MW380.39 g/mol
LogP2.28
Rot. Bonds4

About 2-(4-methoxyphenyl)-5-[(3-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

2-(4-methoxyphenyl)-5-[(3-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 1326850) has the molecular formula C18H12N4O4S and a molecular weight of 380.39 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-5-[(3-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-5-[(3-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID1326850
Molecular FormulaC18H12N4O4S
Molecular Weight380.39 g/mol
Exact Mass380.06
IUPAC Name2-(4-methoxyphenyl)-5-[(3-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCOc1ccc(-c2nc3sc(=Cc4cccc([N+](=O)[O-])c4)c(=O)n3n2)cc1
InChIInChI=1S/C18H12N4O4S/c1-26-14-7-5-12(6-8-14)16-19-18-21(20-16)17(23)15(27-18)10-11-3-2-4-13(9-11)22(24)25/h2-10H,1H3
InChIKeyZLAMWTVEPPIBGP-UHFFFAOYSA-N
XLogP2.28
TPSA99.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 52.28
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-5-[(3-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of 2-(4-methoxyphenyl)-5-[(3-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 1326850) is 2-(4-methoxyphenyl)-5-[(3-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for 2-(4-methoxyphenyl)-5-[(3-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for 2-(4-methoxyphenyl)-5-[(3-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is COc1ccc(-c2nc3sc(=Cc4cccc([N+](=O)[O-])c4)c(=O)n3n2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-5-[(3-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is ZLAMWTVEPPIBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O4S/c1-26-14-7-5-12(6-8-14)16-19-18-21(20-16)17(23)15(27-18)10-11-3-2-4-13(9-11)22(24)25/h2-10H,1H3.
What are the key properties of 2-(4-methoxyphenyl)-5-[(3-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
2-(4-methoxyphenyl)-5-[(3-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 380.39 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-5-[(3-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 1326850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).