5-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-ethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C30H25N5O4S — CID 4251217

IUPAC5-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-ethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCCOc1ccc(-c2nc3sc(=Cc4cn(-c5ccccc5)nc4-c4ccc(OC)c(OC)c4)c(=O)n3n2)cc1
InChIInChI=1S/C30H25N5O4S/c1-4-39-23-13-10-19(11-14-23)28-31-30-35(33-28)29(36)26(40-30)17-21-18-34(22-8-6-5-7-9-22)32-27(21)20-12-15-24(37-2)25(16-20)38-3/h5-18H,4H2,1-3H3
InChIKeyDEDSBIWNRDEDRQ-UHFFFAOYSA-N
MW551.63 g/mol
LogP4.63
Rot. Bonds8

About 5-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-ethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

5-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-ethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 4251217) has the molecular formula C30H25N5O4S and a molecular weight of 551.63 g/mol. Its IUPAC name is 5-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-ethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name5-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-ethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID4251217
Molecular FormulaC30H25N5O4S
Molecular Weight551.63 g/mol
Exact Mass551.16
IUPAC Name5-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-ethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCCOc1ccc(-c2nc3sc(=Cc4cn(-c5ccccc5)nc4-c4ccc(OC)c(OC)c4)c(=O)n3n2)cc1
InChIInChI=1S/C30H25N5O4S/c1-4-39-23-13-10-19(11-14-23)28-31-30-35(33-28)29(36)26(40-30)17-21-18-34(22-8-6-5-7-9-22)32-27(21)20-12-15-24(37-2)25(16-20)38-3/h5-18H,4H2,1-3H3
InChIKeyDEDSBIWNRDEDRQ-UHFFFAOYSA-N
XLogP4.63
TPSA92.77 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.63
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

5-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4176455
5-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4501343
5-[[3-(3-bromo-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-propoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4501795
2-(4-chlorophenyl)-5-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4610929
2-(4-methoxyphenyl)-5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4502510
(5Z)-5-[[3-(3-bromo-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 23431046
2-(4-methoxyphenyl)-5-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4507124
5-[[3-(4-ethoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 5269289
5-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4503255
2-(4-methoxyphenyl)-5-[[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3451453
(5Z)-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18821038
5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 5269291

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-ethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of 5-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-ethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 4251217) is 5-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-ethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for 5-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-ethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for 5-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-ethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CCOc1ccc(-c2nc3sc(=Cc4cn(-c5ccccc5)nc4-c4ccc(OC)c(OC)c4)c(=O)n3n2)cc1.
What is the InChIKey of 5-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-ethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is DEDSBIWNRDEDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N5O4S/c1-4-39-23-13-10-19(11-14-23)28-31-30-35(33-28)29(36)26(40-30)17-21-18-34(22-8-6-5-7-9-22)32-27(21)20-12-15-24(37-2)25(16-20)38-3/h5-18H,4H2,1-3H3.
What are the key properties of 5-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-ethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
5-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-ethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 551.63 g/mol, XLogP of 4.63, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-ethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 4251217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).