(5Z)-5-[[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-phenylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C31H21N5O3S — CID 18818742

About (5Z)-5-[[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-phenylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

(5Z)-5-[[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-phenylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 18818742) has the molecular formula C31H21N5O3S and a molecular weight of 543.61 g/mol. Its IUPAC name is (5Z)-5-[[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-phenylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-phenylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• PubChem CID: 18818742
• Molecular Formula: C31H21N5O3S
• Molecular Weight: 543.61 g/mol
• Exact Mass: 543.14
• IUPAC Name: (5Z)-5-[[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-phenylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• SMILES: COc1cccc2cc(-c3nn(-c4ccccc4)cc3/C=c3\sc4nc(/C=C/c5ccccc5)nn4c3=O)oc12
• InChI: InChI=1S/C31H21N5O3S/c1-38-24-14-8-11-21-17-25(39-29(21)24)28-22(19-35(34-28)23-12-6-3-7-13-23)18-26-30(37)36-31(40-26)32-27(33-36)16-15-20-9-4-2-5-10-20/h2-19H,1H3/b16-15+,26-18-
• InChIKey: DEVXBGPXMTZEGX-WJDVMTEXSA-N
• XLogP: 5.48
• TPSA: 87.45 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.61
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-phenylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The IUPAC name of (5Z)-5-[[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-phenylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 18818742) is (5Z)-5-[[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-phenylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

What is the SMILES notation for (5Z)-5-[[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-phenylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The canonical SMILES for (5Z)-5-[[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-phenylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is COc1cccc2cc(-c3nn(-c4ccccc4)cc3/C=c3\sc4nc(/C=C/c5ccccc5)nn4c3=O)oc12.

What is the InChIKey of (5Z)-5-[[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-phenylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The InChIKey is DEVXBGPXMTZEGX-WJDVMTEXSA-N. The full InChI is InChI=1S/C31H21N5O3S/c1-38-24-14-8-11-21-17-25(39-29(21)24)28-22(19-35(34-28)23-12-6-3-7-13-23)18-26-30(37)36-31(40-26)32-27(33-36)16-15-20-9-4-2-5-10-20/h2-19H,1H3/b16-15+,26-18-.

What are the key properties of (5Z)-5-[[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-phenylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

(5Z)-5-[[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-phenylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 543.61 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-phenylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 18818742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).