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

C17H13N3OS2 — CID 936372

IUPAC2-(3-methylphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCc1cccc(-c2nc3sc(=Cc4sccc4C)c(=O)n3n2)c1
InChIInChI=1S/C17H13N3OS2/c1-10-4-3-5-12(8-10)15-18-17-20(19-15)16(21)14(23-17)9-13-11(2)6-7-22-13/h3-9H,1-2H3
InChIKeyNSBWZSBTSPSXRQ-UHFFFAOYSA-N
MW339.45 g/mol
LogP3.04
Rot. Bonds2

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

2-(3-methylphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 936372) has the molecular formula C17H13N3OS2 and a molecular weight of 339.45 g/mol. Its IUPAC name is 2-(3-methylphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name2-(3-methylphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID936372
Molecular FormulaC17H13N3OS2
Molecular Weight339.45 g/mol
Exact Mass339.05
IUPAC Name2-(3-methylphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCc1cccc(-c2nc3sc(=Cc4sccc4C)c(=O)n3n2)c1
InChIInChI=1S/C17H13N3OS2/c1-10-4-3-5-12(8-10)15-18-17-20(19-15)16(21)14(23-17)9-13-11(2)6-7-22-13/h3-9H,1-2H3
InChIKeyNSBWZSBTSPSXRQ-UHFFFAOYSA-N
XLogP3.04
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.45
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(3-methylthiophen-2-yl)methylidene]-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4094129
(5E)-2-(4-chlorophenyl)-5-[(3-methylthiophen-2-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6383705
2-(3-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3783923
5-[(4-ethylphenyl)methylidene]-2-(3-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4519692
(5Z)-2-(4-methylphenyl)-5-[(3-methylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 50852897
5-[(3,4-diethoxyphenyl)methylidene]-2-(3-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3338343
(5E)-5-benzylidene-2-[3-[(5E)-5-benzylidene-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 10007247
(5Z)-2-(4-methylphenyl)-5-(thiophen-2-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2139191
(5E)-5-[(2-chlorophenyl)methylidene]-2-[3-[(5E)-5-[(2-chlorophenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 10326254
6-[(4-methylphenyl)methyl]-2-[(3-methylthiophen-2-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 3490960
(5E)-5-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-2-(3-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2143171
(2Z)-6-benzyl-2-[(3-methylthiophen-2-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 1184345

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of 2-(3-methylphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 936372) is 2-(3-methylphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for 2-(3-methylphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for 2-(3-methylphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is Cc1cccc(-c2nc3sc(=Cc4sccc4C)c(=O)n3n2)c1.
What is the InChIKey of 2-(3-methylphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is NSBWZSBTSPSXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3OS2/c1-10-4-3-5-12(8-10)15-18-17-20(19-15)16(21)14(23-17)9-13-11(2)6-7-22-13/h3-9H,1-2H3.
What are the key properties of 2-(3-methylphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
2-(3-methylphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 339.45 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 936372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).