2-[(2-methylphenoxy)methyl]-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C23H16N4O5S — CID 4710132

IUPAC2-[(2-methylphenoxy)methyl]-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCc1ccccc1OCc1nc2sc(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4)o3)c(=O)n2n1
InChIInChI=1S/C23H16N4O5S/c1-14-4-2-3-5-18(14)31-13-21-24-23-26(25-21)22(28)20(33-23)12-17-10-11-19(32-17)15-6-8-16(9-7-15)27(29)30/h2-12H,13H2,1H3
InChIKeyQWDUAZSASVHQOE-UHFFFAOYSA-N
MW460.47 g/mol
LogP3.75
Rot. Bonds6

About 2-[(2-methylphenoxy)methyl]-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

2-[(2-methylphenoxy)methyl]-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 4710132) has the molecular formula C23H16N4O5S and a molecular weight of 460.47 g/mol. Its IUPAC name is 2-[(2-methylphenoxy)methyl]-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name2-[(2-methylphenoxy)methyl]-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID4710132
Molecular FormulaC23H16N4O5S
Molecular Weight460.47 g/mol
Exact Mass460.08
IUPAC Name2-[(2-methylphenoxy)methyl]-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCc1ccccc1OCc1nc2sc(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4)o3)c(=O)n2n1
InChIInChI=1S/C23H16N4O5S/c1-14-4-2-3-5-18(14)31-13-21-24-23-26(25-21)22(28)20(33-23)12-17-10-11-19(32-17)15-6-8-16(9-7-15)27(29)30/h2-12H,13H2,1H3
InChIKeyQWDUAZSASVHQOE-UHFFFAOYSA-N
XLogP3.75
TPSA112.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.47
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-2-[(2-methylphenoxy)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18808728
2-[(4-methylphenoxy)methyl]-5-[(5-phenylfuran-2-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4709905
(5Z)-2-[(2-methylphenoxy)methyl]-5-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6195949
2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1240441
(5E)-2-[1-[4-(2-methylpropyl)phenyl]ethyl]-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 51034278
(5Z)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6124554
4-[5-[[2-[(4-bromophenoxy)methyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 4709985
2-(4-methoxyphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3502120
(5Z)-2-ethyl-5-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 19256212
(5Z)-2-(4-tert-butylphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6124556
(5Z)-2-(4-bromophenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6527358
(5Z)-2-phenyl-5-[(5-phenylfuran-2-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 7454576

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylphenoxy)methyl]-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of 2-[(2-methylphenoxy)methyl]-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 4710132) is 2-[(2-methylphenoxy)methyl]-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for 2-[(2-methylphenoxy)methyl]-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for 2-[(2-methylphenoxy)methyl]-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is Cc1ccccc1OCc1nc2sc(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4)o3)c(=O)n2n1.
What is the InChIKey of 2-[(2-methylphenoxy)methyl]-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is QWDUAZSASVHQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4O5S/c1-14-4-2-3-5-18(14)31-13-21-24-23-26(25-21)22(28)20(33-23)12-17-10-11-19(32-17)15-6-8-16(9-7-15)27(29)30/h2-12H,13H2,1H3.
What are the key properties of 2-[(2-methylphenoxy)methyl]-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
2-[(2-methylphenoxy)methyl]-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 460.47 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylphenoxy)methyl]-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 4710132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).