(5Z)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C30H23N5O3S — CID 18818745

About (5Z)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

(5Z)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 18818745) has the molecular formula C30H23N5O3S and a molecular weight of 533.61 g/mol. Its IUPAC name is (5Z)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

• Compound Name: (5Z)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• PubChem CID: 18818745
• Molecular Formula: C30H23N5O3S
• Molecular Weight: 533.61 g/mol
• Exact Mass: 533.15
• IUPAC Name: (5Z)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• SMILES: COc1ccc(/C=C/c2nc3s/c(=C\c4cn(-c5ccccc5)nc4-c4cccc(OC)c4)c(=O)n3n2)cc1
• InChI: InChI=1S/C30H23N5O3S/c1-37-24-14-11-20(12-15-24)13-16-27-31-30-35(32-27)29(36)26(39-30)18-22-19-34(23-8-4-3-5-9-23)33-28(22)21-7-6-10-25(17-21)38-2/h3-19H,1-2H3/b16-13+,26-18-
• InChIKey: YLSDPJRJHJWAKR-WDCYCYNXSA-N
• XLogP: 4.74
• TPSA: 83.54 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.61
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (5Z)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 18818745) is (5Z)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

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

The canonical SMILES for (5Z)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is COc1ccc(/C=C/c2nc3s/c(=C\c4cn(-c5ccccc5)nc4-c4cccc(OC)c4)c(=O)n3n2)cc1.

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

The InChIKey is YLSDPJRJHJWAKR-WDCYCYNXSA-N. The full InChI is InChI=1S/C30H23N5O3S/c1-37-24-14-11-20(12-15-24)13-16-27-31-30-35(32-27)29(36)26(39-30)18-22-19-34(23-8-4-3-5-9-23)33-28(22)21-7-6-10-25(17-21)38-2/h3-19H,1-2H3/b16-13+,26-18-.

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

(5Z)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 533.61 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 18818745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).