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

C29H21N5O2S — CID 18818451

IUPAC(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCOc1ccc(/C=C/c2nc3s/c(=C\c4cn(-c5ccccc5)nc4-c4ccccc4)c(=O)n3n2)cc1
InChIInChI=1S/C29H21N5O2S/c1-36-24-15-12-20(13-16-24)14-17-26-30-29-34(31-26)28(35)25(37-29)18-22-19-33(23-10-6-3-7-11-23)32-27(22)21-8-4-2-5-9-21/h2-19H,1H3/b17-14+,25-18-
InChIKeySZXOEYFMTGSXSA-UHZLMNHSSA-N
MW503.59 g/mol
LogP4.73
Rot. Bonds6

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

(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 18818451) has the molecular formula C29H21N5O2S and a molecular weight of 503.59 g/mol. Its IUPAC name is (5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID18818451
Molecular FormulaC29H21N5O2S
Molecular Weight503.59 g/mol
Exact Mass503.14
IUPAC Name(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCOc1ccc(/C=C/c2nc3s/c(=C\c4cn(-c5ccccc5)nc4-c4ccccc4)c(=O)n3n2)cc1
InChIInChI=1S/C29H21N5O2S/c1-36-24-15-12-20(13-16-24)14-17-26-30-29-34(31-26)28(35)25(37-29)18-22-19-33(23-10-6-3-7-11-23)32-27(22)21-8-4-2-5-9-21/h2-19H,1H3/b17-14+,25-18-
InChIKeySZXOEYFMTGSXSA-UHZLMNHSSA-N
XLogP4.73
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.59
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(5Z)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18818745
(5Z)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-[[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18818697
(5Z)-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18818449
(5Z)-2-[(E)-2-(4-butoxy-3-methoxyphenyl)ethenyl]-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18821092
(5Z)-5-[[3-(3-bromo-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-phenylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18818409
(5Z)-5-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-2-[(E)-2-(4-prop-2-enoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18821257
(5Z)-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-[(E)-2-(4-propoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18821439
(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
(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
(5Z)-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18818526
(5Z)-5-[[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-(4-fluorophenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18818749
(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

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of (5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 18818451) is (5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for (5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for (5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is COc1ccc(/C=C/c2nc3s/c(=C\c4cn(-c5ccccc5)nc4-c4ccccc4)c(=O)n3n2)cc1.
What is the InChIKey of (5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is SZXOEYFMTGSXSA-UHZLMNHSSA-N. The full InChI is InChI=1S/C29H21N5O2S/c1-36-24-15-12-20(13-16-24)14-17-26-30-29-34(31-26)28(35)25(37-29)18-22-19-33(23-10-6-3-7-11-23)32-27(22)21-8-4-2-5-9-21/h2-19H,1H3/b17-14+,25-18-.
What are the key properties of (5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 503.59 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 18818451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).