(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

C32H25N5O3S — CID 18804975

About (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

(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 (PubChem CID 18804975) has the molecular formula C32H25N5O3S and a molecular weight of 559.65 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 18804975
• Molecular Formula: C32H25N5O3S
• Molecular Weight: 559.65 g/mol
• Exact Mass: 559.17
• IUPAC Name: (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
• SMILES: CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(-c4oc5ccccc5c4C)nn3c2=O)cc1
• InChI: InChI=1S/C32H25N5O3S/c1-3-17-39-24-15-13-21(14-16-24)28-22(19-36(34-28)23-9-5-4-6-10-23)18-27-31(38)37-32(41-27)33-30(35-37)29-20(2)25-11-7-8-12-26(25)40-29/h4-16,18-19H,3,17H2,1-2H3/b27-18-
• InChIKey: YYYRUUFPJABVLI-IMRQLAEWSA-N
• XLogP: 6.06
• TPSA: 87.45 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.65
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(-c4oc5ccccc5c4C)nn3c2=O)cc1.

What is the InChIKey of (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?

The InChIKey is YYYRUUFPJABVLI-IMRQLAEWSA-N. The full InChI is InChI=1S/C32H25N5O3S/c1-3-17-39-24-15-13-21(14-16-24)28-22(19-36(34-28)23-9-5-4-6-10-23)18-27-31(38)37-32(41-27)33-30(35-37)29-20(2)25-11-7-8-12-26(25)40-29/h4-16,18-19H,3,17H2,1-2H3/b27-18-.

What are the key properties of (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?

(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 has a molecular weight of 559.65 g/mol, XLogP of 6.06, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 18804975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).