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

C35H32ClN5O4S — CID 18821458

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

(5Z)-5-[[3-(4-butoxy-3-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 18821458) has the molecular formula C35H32ClN5O4S and a molecular weight of 654.19 g/mol. Its IUPAC name is (5Z)-5-[[3-(4-butoxy-3-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-(4-butoxy-3-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• PubChem CID: 18821458
• Molecular Formula: C35H32ClN5O4S
• Molecular Weight: 654.19 g/mol
• Exact Mass: 653.19
• IUPAC Name: (5Z)-5-[[3-(4-butoxy-3-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• SMILES: CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(/C=C/c4ccc(OCC)c(OC)c4)nn3c2=O)cc1Cl
• InChI: InChI=1S/C35H32ClN5O4S/c1-4-6-18-45-28-16-14-24(20-27(28)36)33-25(22-40(39-33)26-10-8-7-9-11-26)21-31-34(42)41-35(46-31)37-32(38-41)17-13-23-12-15-29(44-5-2)30(19-23)43-3/h7-17,19-22H,4-6,18H2,1-3H3/b17-13+,31-21-
• InChIKey: CRAUGPOTBSNOBM-ZVILQYMLSA-N
• XLogP: 6.96
• TPSA: 92.77 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.19
LogP ≤ 5	6.96
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)-5-[[3-(4-butoxy-3-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The IUPAC name of (5Z)-5-[[3-(4-butoxy-3-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 18821458) is (5Z)-5-[[3-(4-butoxy-3-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

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

The canonical SMILES for (5Z)-5-[[3-(4-butoxy-3-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(/C=C/c4ccc(OCC)c(OC)c4)nn3c2=O)cc1Cl.

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

The InChIKey is CRAUGPOTBSNOBM-ZVILQYMLSA-N. The full InChI is InChI=1S/C35H32ClN5O4S/c1-4-6-18-45-28-16-14-24(20-27(28)36)33-25(22-40(39-33)26-10-8-7-9-11-26)21-31-34(42)41-35(46-31)37-32(38-41)17-13-23-12-15-29(44-5-2)30(19-23)43-3/h7-17,19-22H,4-6,18H2,1-3H3/b17-13+,31-21-.

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

(5Z)-5-[[3-(4-butoxy-3-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 654.19 g/mol, XLogP of 6.96, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-(4-butoxy-3-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 18821458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).