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

C28H21N5O2S2 — CID 18818755

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

(5Z)-5-[[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-thiophen-2-ylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 18818755) has the molecular formula C28H21N5O2S2 and a molecular weight of 523.64 g/mol. Its IUPAC name is (5Z)-5-[[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-thiophen-2-ylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-thiophen-2-ylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• PubChem CID: 18818755
• Molecular Formula: C28H21N5O2S2
• Molecular Weight: 523.64 g/mol
• Exact Mass: 523.11
• IUPAC Name: (5Z)-5-[[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-thiophen-2-ylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• SMILES: CCOc1cccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(/C=C/c4cccs4)nn3c2=O)c1
• InChI: InChI=1S/C28H21N5O2S2/c1-2-35-22-11-6-8-19(16-22)26-20(18-32(31-26)21-9-4-3-5-10-21)17-24-27(34)33-28(37-24)29-25(30-33)14-13-23-12-7-15-36-23/h3-18H,2H2,1H3/b14-13+,24-17-
• InChIKey: VXBXILORZAVBKS-GLTUPBNRSA-N
• XLogP: 5.18
• TPSA: 74.31 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.64
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (5Z)-5-[[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-thiophen-2-ylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 18818755) is (5Z)-5-[[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-thiophen-2-ylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

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

The canonical SMILES for (5Z)-5-[[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-thiophen-2-ylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CCOc1cccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(/C=C/c4cccs4)nn3c2=O)c1.

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

The InChIKey is VXBXILORZAVBKS-GLTUPBNRSA-N. The full InChI is InChI=1S/C28H21N5O2S2/c1-2-35-22-11-6-8-19(16-22)26-20(18-32(31-26)21-9-4-3-5-10-21)17-24-27(34)33-28(37-24)29-25(30-33)14-13-23-12-7-15-36-23/h3-18H,2H2,1H3/b14-13+,24-17-.

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

(5Z)-5-[[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-thiophen-2-ylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 523.64 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-thiophen-2-ylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 18818755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).