2-(3-methyl-1-benzofuran-2-yl)-5-[(4-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C23H19N3O3S — CID 3687768

IUPAC2-(3-methyl-1-benzofuran-2-yl)-5-[(4-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCCCOc1ccc(C=c2sc3nc(-c4oc5ccccc5c4C)nn3c2=O)cc1
InChIInChI=1S/C23H19N3O3S/c1-3-12-28-16-10-8-15(9-11-16)13-19-22(27)26-23(30-19)24-21(25-26)20-14(2)17-6-4-5-7-18(17)29-20/h4-11,13H,3,12H2,1-2H3
InChIKeyXGTCJOQAVZSNRB-UHFFFAOYSA-N
MW417.49 g/mol
LogP4.21
Rot. Bonds5

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

2-(3-methyl-1-benzofuran-2-yl)-5-[(4-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 3687768) has the molecular formula C23H19N3O3S and a molecular weight of 417.49 g/mol. Its IUPAC name is 2-(3-methyl-1-benzofuran-2-yl)-5-[(4-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name2-(3-methyl-1-benzofuran-2-yl)-5-[(4-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID3687768
Molecular FormulaC23H19N3O3S
Molecular Weight417.49 g/mol
Exact Mass417.11
IUPAC Name2-(3-methyl-1-benzofuran-2-yl)-5-[(4-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCCCOc1ccc(C=c2sc3nc(-c4oc5ccccc5c4C)nn3c2=O)cc1
InChIInChI=1S/C23H19N3O3S/c1-3-12-28-16-10-8-15(9-11-16)13-19-22(27)26-23(30-19)24-21(25-26)20-14(2)17-6-4-5-7-18(17)29-20/h4-11,13H,3,12H2,1-2H3
InChIKeyXGTCJOQAVZSNRB-UHFFFAOYSA-N
XLogP4.21
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(5Z)-2-(3-methyl-1-benzofuran-2-yl)-5-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18804975
2-(3-methyl-1-benzofuran-2-yl)-5-[[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4506301
5-[(3-methoxy-4-octoxyphenyl)methylidene]-2-(3-methyl-1-benzofuran-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3810104
2-(4-methoxyphenyl)-5-[(4-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 5048515
2-(4-fluorophenyl)-5-[(4-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3538407
2-(4-methylphenyl)-5-[(4-pentoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4601491
2-(3-methyl-1-benzofuran-2-yl)-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4509118
(5E)-5-[(4-butoxyphenyl)methylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 23431111
(5E)-5-[(4-butoxyphenyl)methylidene]-2-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6379113
5-[(4-butoxyphenyl)methylidene]-2-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4099555
5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(3-methyl-1-benzofuran-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4506096
(5Z)-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(3-methyl-1-benzofuran-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18804909

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-1-benzofuran-2-yl)-5-[(4-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of 2-(3-methyl-1-benzofuran-2-yl)-5-[(4-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 3687768) is 2-(3-methyl-1-benzofuran-2-yl)-5-[(4-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for 2-(3-methyl-1-benzofuran-2-yl)-5-[(4-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for 2-(3-methyl-1-benzofuran-2-yl)-5-[(4-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CCCOc1ccc(C=c2sc3nc(-c4oc5ccccc5c4C)nn3c2=O)cc1.
What is the InChIKey of 2-(3-methyl-1-benzofuran-2-yl)-5-[(4-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is XGTCJOQAVZSNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O3S/c1-3-12-28-16-10-8-15(9-11-16)13-19-22(27)26-23(30-19)24-21(25-26)20-14(2)17-6-4-5-7-18(17)29-20/h4-11,13H,3,12H2,1-2H3.
What are the key properties of 2-(3-methyl-1-benzofuran-2-yl)-5-[(4-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
2-(3-methyl-1-benzofuran-2-yl)-5-[(4-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 417.49 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-1-benzofuran-2-yl)-5-[(4-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 3687768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).