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

C37H27Cl2N5O3S — CID 18821430

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

(5Z)-5-[[3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 18821430) has the molecular formula C37H27Cl2N5O3S and a molecular weight of 692.63 g/mol. Its IUPAC name is (5Z)-5-[[3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• PubChem CID: 18821430
• Molecular Formula: C37H27Cl2N5O3S
• Molecular Weight: 692.63 g/mol
• Exact Mass: 691.12
• IUPAC Name: (5Z)-5-[[3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• SMILES: CCOc1ccc(/C=C/c2nc3s/c(=C\c4cn(-c5ccccc5)nc4-c4ccc(OCc5ccc(Cl)cc5Cl)cc4)c(=O)n3n2)cc1
• InChI: InChI=1S/C37H27Cl2N5O3S/c1-2-46-30-15-8-24(9-16-30)10-19-34-40-37-44(41-34)36(45)33(48-37)20-27-22-43(29-6-4-3-5-7-29)42-35(27)25-12-17-31(18-13-25)47-23-26-11-14-28(38)21-32(26)39/h3-22H,2,23H2,1H3/b19-10+,33-20-
• InChIKey: XPWVQTXIWHOOGF-IAVRWACYSA-N
• XLogP: 8.01
• TPSA: 83.54 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.63
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The IUPAC name of (5Z)-5-[[3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 18821430) is (5Z)-5-[[3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

What is the SMILES notation for (5Z)-5-[[3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The canonical SMILES for (5Z)-5-[[3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CCOc1ccc(/C=C/c2nc3s/c(=C\c4cn(-c5ccccc5)nc4-c4ccc(OCc5ccc(Cl)cc5Cl)cc4)c(=O)n3n2)cc1.

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

The InChIKey is XPWVQTXIWHOOGF-IAVRWACYSA-N. The full InChI is InChI=1S/C37H27Cl2N5O3S/c1-2-46-30-15-8-24(9-16-30)10-19-34-40-37-44(41-34)36(45)33(48-37)20-27-22-43(29-6-4-3-5-7-29)42-35(27)25-12-17-31(18-13-25)47-23-26-11-14-28(38)21-32(26)39/h3-22H,2,23H2,1H3/b19-10+,33-20-.

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

(5Z)-5-[[3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 692.63 g/mol, XLogP of 8.01, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 18821430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).