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

C18H12N4O3S — CID 6125299

IUPAC(5Z)-2-(4-methylphenyl)-5-[(2-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCc1ccc(-c2nc3s/c(=C\c4ccccc4[N+](=O)[O-])c(=O)n3n2)cc1
InChIInChI=1S/C18H12N4O3S/c1-11-6-8-12(9-7-11)16-19-18-21(20-16)17(23)15(26-18)10-13-4-2-3-5-14(13)22(24)25/h2-10H,1H3/b15-10-
InChIKeyAVQMHYXSSHWCJB-GDNBJRDFSA-N
MW364.39 g/mol
LogP2.58
Rot. Bonds3

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

(5Z)-2-(4-methylphenyl)-5-[(2-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 6125299) has the molecular formula C18H12N4O3S and a molecular weight of 364.39 g/mol. Its IUPAC name is (5Z)-2-(4-methylphenyl)-5-[(2-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name(5Z)-2-(4-methylphenyl)-5-[(2-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID6125299
Molecular FormulaC18H12N4O3S
Molecular Weight364.39 g/mol
Exact Mass364.06
IUPAC Name(5Z)-2-(4-methylphenyl)-5-[(2-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCc1ccc(-c2nc3s/c(=C\c4ccccc4[N+](=O)[O-])c(=O)n3n2)cc1
InChIInChI=1S/C18H12N4O3S/c1-11-6-8-12(9-7-11)16-19-18-21(20-16)17(23)15(26-18)10-13-4-2-3-5-14(13)22(24)25/h2-10H,1H3/b15-10-
InChIKeyAVQMHYXSSHWCJB-GDNBJRDFSA-N
XLogP2.58
TPSA90.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

(5Z)-2-(4-fluorophenyl)-5-[(2-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 1423190
(5Z)-5-[(2-nitrophenyl)methylidene]-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6527442
2-(4-ethoxyphenyl)-5-[(2-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3487628
(5Z)-2-(4-methylphenyl)-5-[(3-methylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 50852897
(5Z)-2-(4-methylphenyl)-5-(thiophen-2-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2139191
5-[(2-hexoxyphenyl)methylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3335646
(5Z)-2-(4-methoxyphenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6160434
(5Z)-2-(4-fluorophenyl)-5-[(2-fluorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 938463
(5Z)-2-(4-fluorophenyl)-5-[(4-methylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 931377
(5Z)-5-[(2-fluorophenyl)methylidene]-2-(3-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 1319655
(5E)-5-[(3-fluorophenyl)methylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2139203
5-[(2-fluorophenyl)methylidene]-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3547902

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(4-methylphenyl)-5-[(2-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of (5Z)-2-(4-methylphenyl)-5-[(2-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 6125299) is (5Z)-2-(4-methylphenyl)-5-[(2-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for (5Z)-2-(4-methylphenyl)-5-[(2-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for (5Z)-2-(4-methylphenyl)-5-[(2-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is Cc1ccc(-c2nc3s/c(=C\c4ccccc4[N+](=O)[O-])c(=O)n3n2)cc1.
What is the InChIKey of (5Z)-2-(4-methylphenyl)-5-[(2-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is AVQMHYXSSHWCJB-GDNBJRDFSA-N. The full InChI is InChI=1S/C18H12N4O3S/c1-11-6-8-12(9-7-11)16-19-18-21(20-16)17(23)15(26-18)10-13-4-2-3-5-14(13)22(24)25/h2-10H,1H3/b15-10-.
What are the key properties of (5Z)-2-(4-methylphenyl)-5-[(2-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
(5Z)-2-(4-methylphenyl)-5-[(2-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 364.39 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(4-methylphenyl)-5-[(2-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 6125299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).