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

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

(5Z)-2-[(E)-2-(4-butoxyphenyl)ethenyl]-5-[[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 18821192) has the molecular formula C36H35N5O3S and a molecular weight of 617.78 g/mol. Its IUPAC name is (5Z)-2-[(E)-2-(4-butoxyphenyl)ethenyl]-5-[[3-[4-(2-methylpropoxy)phenyl]-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-butoxyphenyl)ethenyl]-5-[[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID	18821192
Molecular Formula	C36H35N5O3S
Molecular Weight	617.78 g/mol
Exact Mass	617.25
IUPAC Name	(5Z)-2-[(E)-2-(4-butoxyphenyl)ethenyl]-5-[[3-[4-(2-methylpropoxy)phenyl]-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(OCC(C)C)cc4)c(=O)n3n2)cc1
InChI	InChI=1S/C36H35N5O3S/c1-4-5-21-43-30-16-11-26(12-17-30)13-20-33-37-36-41(38-33)35(42)32(45-36)22-28-23-40(29-9-7-6-8-10-29)39-34(28)27-14-18-31(19-15-27)44-24-25(2)3/h6-20,22-23,25H,4-5,21,24H2,1-3H3/b20-13+,32-22-
InChIKey	UUELFARUCHPSOB-HEDRVBSJSA-N
XLogP	6.94
TPSA	83.54 Å²
H-Bond Donors
H-Bond Acceptors	9
Rotatable Bonds	12
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.78
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-[(E)-2-(4-butoxyphenyl)ethenyl]-5-[[3-[4-(2-methylpropoxy)phenyl]-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-butoxyphenyl)ethenyl]-5-[[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 18821192) is (5Z)-2-[(E)-2-(4-butoxyphenyl)ethenyl]-5-[[3-[4-(2-methylpropoxy)phenyl]-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-butoxyphenyl)ethenyl]-5-[[3-[4-(2-methylpropoxy)phenyl]-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-butoxyphenyl)ethenyl]-5-[[3-[4-(2-methylpropoxy)phenyl]-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(OCC(C)C)cc4)c(=O)n3n2)cc1.

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

The InChIKey is UUELFARUCHPSOB-HEDRVBSJSA-N. The full InChI is InChI=1S/C36H35N5O3S/c1-4-5-21-43-30-16-11-26(12-17-30)13-20-33-37-36-41(38-33)35(42)32(45-36)22-28-23-40(29-9-7-6-8-10-29)39-34(28)27-14-18-31(19-15-27)44-24-25(2)3/h6-20,22-23,25H,4-5,21,24H2,1-3H3/b20-13+,32-22-.

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

(5Z)-2-[(E)-2-(4-butoxyphenyl)ethenyl]-5-[[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 617.78 g/mol, XLogP of 6.94, 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-[[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 18821192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).