(5Z)-2-(4-bromophenyl)-5-[[3-(3-methyl-4-phenylmethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C34H24BrN5O2S — CID 18805059

About (5Z)-2-(4-bromophenyl)-5-[[3-(3-methyl-4-phenylmethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

(5Z)-2-(4-bromophenyl)-5-[[3-(3-methyl-4-phenylmethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 18805059) has the molecular formula C34H24BrN5O2S and a molecular weight of 646.57 g/mol. Its IUPAC name is (5Z)-2-(4-bromophenyl)-5-[[3-(3-methyl-4-phenylmethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

• Compound Name: (5Z)-2-(4-bromophenyl)-5-[[3-(3-methyl-4-phenylmethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• PubChem CID: 18805059
• Molecular Formula: C34H24BrN5O2S
• Molecular Weight: 646.57 g/mol
• Exact Mass: 645.08
• IUPAC Name: (5Z)-2-(4-bromophenyl)-5-[[3-(3-methyl-4-phenylmethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• SMILES: Cc1cc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(-c4ccc(Br)cc4)nn3c2=O)ccc1OCc1ccccc1
• InChI: InChI=1S/C34H24BrN5O2S/c1-22-18-25(14-17-29(22)42-21-23-8-4-2-5-9-23)31-26(20-39(37-31)28-10-6-3-7-11-28)19-30-33(41)40-34(43-30)36-32(38-40)24-12-15-27(35)16-13-24/h2-20H,21H2,1H3/b30-19-
• InChIKey: GCAOCTMWGOLKJB-FSGOGVSDSA-N
• XLogP: 6.87
• TPSA: 74.31 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.57
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (5Z)-2-(4-bromophenyl)-5-[[3-(3-methyl-4-phenylmethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 18805059) is (5Z)-2-(4-bromophenyl)-5-[[3-(3-methyl-4-phenylmethoxyphenyl)-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-(4-bromophenyl)-5-[[3-(3-methyl-4-phenylmethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The canonical SMILES for (5Z)-2-(4-bromophenyl)-5-[[3-(3-methyl-4-phenylmethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is Cc1cc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(-c4ccc(Br)cc4)nn3c2=O)ccc1OCc1ccccc1.

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

The InChIKey is GCAOCTMWGOLKJB-FSGOGVSDSA-N. The full InChI is InChI=1S/C34H24BrN5O2S/c1-22-18-25(14-17-29(22)42-21-23-8-4-2-5-9-23)31-26(20-39(37-31)28-10-6-3-7-11-28)19-30-33(41)40-34(43-30)36-32(38-40)24-12-15-27(35)16-13-24/h2-20H,21H2,1H3/b30-19-.

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

(5Z)-2-(4-bromophenyl)-5-[[3-(3-methyl-4-phenylmethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 646.57 g/mol, XLogP of 6.87, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(4-bromophenyl)-5-[[3-(3-methyl-4-phenylmethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 18805059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).