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

C34H31N5O4S — CID 18821092

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

(5Z)-2-[(E)-2-(4-butoxy-3-methoxyphenyl)ethenyl]-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 18821092) has the molecular formula C34H31N5O4S and a molecular weight of 605.72 g/mol. Its IUPAC name is (5Z)-2-[(E)-2-(4-butoxy-3-methoxyphenyl)ethenyl]-5-[[3-(4-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-butoxy-3-methoxyphenyl)ethenyl]-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• PubChem CID: 18821092
• Molecular Formula: C34H31N5O4S
• Molecular Weight: 605.72 g/mol
• Exact Mass: 605.21
• IUPAC Name: (5Z)-2-[(E)-2-(4-butoxy-3-methoxyphenyl)ethenyl]-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• SMILES: CCCCOc1ccc(/C=C/c2nc3s/c(=C\c4cn(-c5ccccc5)nc4-c4ccc(OC)cc4)c(=O)n3n2)cc1OC
• InChI: InChI=1S/C34H31N5O4S/c1-4-5-19-43-28-17-11-23(20-29(28)42-3)12-18-31-35-34-39(36-31)33(40)30(44-34)21-25-22-38(26-9-7-6-8-10-26)37-32(25)24-13-15-27(41-2)16-14-24/h6-18,20-22H,4-5,19H2,1-3H3/b18-12+,30-21-
• InChIKey: YXHGIMVROGRIJY-QUPJSJDNSA-N
• XLogP: 5.92
• TPSA: 92.77 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.72
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-[(E)-2-(4-butoxy-3-methoxyphenyl)ethenyl]-5-[[3-(4-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-butoxy-3-methoxyphenyl)ethenyl]-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 18821092) is (5Z)-2-[(E)-2-(4-butoxy-3-methoxyphenyl)ethenyl]-5-[[3-(4-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-butoxy-3-methoxyphenyl)ethenyl]-5-[[3-(4-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-butoxy-3-methoxyphenyl)ethenyl]-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CCCCOc1ccc(/C=C/c2nc3s/c(=C\c4cn(-c5ccccc5)nc4-c4ccc(OC)cc4)c(=O)n3n2)cc1OC.

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

The InChIKey is YXHGIMVROGRIJY-QUPJSJDNSA-N. The full InChI is InChI=1S/C34H31N5O4S/c1-4-5-19-43-28-17-11-23(20-29(28)42-3)12-18-31-35-34-39(36-31)33(40)30(44-34)21-25-22-38(26-9-7-6-8-10-26)37-32(25)24-13-15-27(41-2)16-14-24/h6-18,20-22H,4-5,19H2,1-3H3/b18-12+,30-21-.

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

(5Z)-2-[(E)-2-(4-butoxy-3-methoxyphenyl)ethenyl]-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 605.72 g/mol, XLogP of 5.92, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-[(E)-2-(4-butoxy-3-methoxyphenyl)ethenyl]-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 18821092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).