(5Z)-2-[(E)-2-(4-butoxyphenyl)ethenyl]-5-[[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C35H33N5O2S2 — CID 18821480

About (5Z)-2-[(E)-2-(4-butoxyphenyl)ethenyl]-5-[[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

(5Z)-2-[(E)-2-(4-butoxyphenyl)ethenyl]-5-[[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 18821480) has the molecular formula C35H33N5O2S2 and a molecular weight of 619.82 g/mol. Its IUPAC name is (5Z)-2-[(E)-2-(4-butoxyphenyl)ethenyl]-5-[[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

• Compound Name: (5Z)-2-[(E)-2-(4-butoxyphenyl)ethenyl]-5-[[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• PubChem CID: 18821480
• Molecular Formula: C35H33N5O2S2
• Molecular Weight: 619.82 g/mol
• Exact Mass: 619.21
• IUPAC Name: (5Z)-2-[(E)-2-(4-butoxyphenyl)ethenyl]-5-[[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-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(SCCC)cc4)c(=O)n3n2)cc1
• InChI: InChI=1S/C35H33N5O2S2/c1-3-5-21-42-29-16-11-25(12-17-29)13-20-32-36-35-40(37-32)34(41)31(44-35)23-27-24-39(28-9-7-6-8-10-28)38-33(27)26-14-18-30(19-15-26)43-22-4-2/h6-20,23-24H,3-5,21-22H2,1-2H3/b20-13+,31-23-
• InChIKey: CINCCXGALBZXJV-JRWMXDCFSA-N
• XLogP: 7.40
• TPSA: 74.31 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.82
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-butoxyphenyl)ethenyl]-5-[[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The IUPAC name of (5Z)-2-[(E)-2-(4-butoxyphenyl)ethenyl]-5-[[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 18821480) is (5Z)-2-[(E)-2-(4-butoxyphenyl)ethenyl]-5-[[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-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-butoxyphenyl)ethenyl]-5-[[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The canonical SMILES for (5Z)-2-[(E)-2-(4-butoxyphenyl)ethenyl]-5-[[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-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(SCCC)cc4)c(=O)n3n2)cc1.

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

The InChIKey is CINCCXGALBZXJV-JRWMXDCFSA-N. The full InChI is InChI=1S/C35H33N5O2S2/c1-3-5-21-42-29-16-11-25(12-17-29)13-20-32-36-35-40(37-32)34(41)31(44-35)23-27-24-39(28-9-7-6-8-10-28)38-33(27)26-14-18-30(19-15-26)43-22-4-2/h6-20,23-24H,3-5,21-22H2,1-2H3/b20-13+,31-23-.

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

(5Z)-2-[(E)-2-(4-butoxyphenyl)ethenyl]-5-[[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 619.82 g/mol, XLogP of 7.40, 12 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-butoxyphenyl)ethenyl]-5-[[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 18821480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).