(5Z)-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-[[3-(3-fluoro-4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C31H24FN5O3S — CID 18818612

IUPAC(5Z)-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-[[3-(3-fluoro-4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCOc1ccc(/C=C/c2nc3s/c(=C\c4cn(-c5ccccc5)nc4-c4ccc(C)c(F)c4)c(=O)n3n2)cc1OC
InChIInChI=1S/C31H24FN5O3S/c1-19-9-12-21(16-24(19)32)29-22(18-36(35-29)23-7-5-4-6-8-23)17-27-30(38)37-31(41-27)33-28(34-37)14-11-20-10-13-25(39-2)26(15-20)40-3/h4-18H,1-3H3/b14-11+,27-17-
InChIKeyWCYRIYOTMBTFSD-AGMHHUHKSA-N
MW565.63 g/mol
LogP5.19
Rot. Bonds7

About (5Z)-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-[[3-(3-fluoro-4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

(5Z)-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-[[3-(3-fluoro-4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 18818612) has the molecular formula C31H24FN5O3S and a molecular weight of 565.63 g/mol. Its IUPAC name is (5Z)-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-[[3-(3-fluoro-4-methylphenyl)-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-(3,4-dimethoxyphenyl)ethenyl]-5-[[3-(3-fluoro-4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID18818612
Molecular FormulaC31H24FN5O3S
Molecular Weight565.63 g/mol
Exact Mass565.16
IUPAC Name(5Z)-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-[[3-(3-fluoro-4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCOc1ccc(/C=C/c2nc3s/c(=C\c4cn(-c5ccccc5)nc4-c4ccc(C)c(F)c4)c(=O)n3n2)cc1OC
InChIInChI=1S/C31H24FN5O3S/c1-19-9-12-21(16-24(19)32)29-22(18-36(35-29)23-7-5-4-6-8-23)17-27-30(38)37-31(41-27)33-28(34-37)14-11-20-10-13-25(39-2)26(15-20)40-3/h4-18H,1-3H3/b14-11+,27-17-
InChIKeyWCYRIYOTMBTFSD-AGMHHUHKSA-N
XLogP5.19
TPSA83.54 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.63
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

(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-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-(3-methoxy-4-propoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18821267
(5Z)-2-[(E)-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-5-[[3-(4-ethoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18821330
(5Z)-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-(4-fluorophenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18818502
(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-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18821042
(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)-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18818706
(5Z)-2-[(E)-2-(3-methoxy-4-propoxyphenyl)ethenyl]-5-[[3-[3-methyl-4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18821355
(5Z)-2-[(E)-2-(4-butoxy-3-methoxyphenyl)ethenyl]-5-[[3-[3-methyl-4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18821284
(5Z)-5-[[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18821474

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-[[3-(3-fluoro-4-methylphenyl)-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-(3,4-dimethoxyphenyl)ethenyl]-5-[[3-(3-fluoro-4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 18818612) is (5Z)-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-[[3-(3-fluoro-4-methylphenyl)-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-(3,4-dimethoxyphenyl)ethenyl]-5-[[3-(3-fluoro-4-methylphenyl)-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-(3,4-dimethoxyphenyl)ethenyl]-5-[[3-(3-fluoro-4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is COc1ccc(/C=C/c2nc3s/c(=C\c4cn(-c5ccccc5)nc4-c4ccc(C)c(F)c4)c(=O)n3n2)cc1OC.
What is the InChIKey of (5Z)-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-[[3-(3-fluoro-4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is WCYRIYOTMBTFSD-AGMHHUHKSA-N. The full InChI is InChI=1S/C31H24FN5O3S/c1-19-9-12-21(16-24(19)32)29-22(18-36(35-29)23-7-5-4-6-8-23)17-27-30(38)37-31(41-27)33-28(34-37)14-11-20-10-13-25(39-2)26(15-20)40-3/h4-18H,1-3H3/b14-11+,27-17-.
What are the key properties of (5Z)-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-[[3-(3-fluoro-4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
(5Z)-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-[[3-(3-fluoro-4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 565.63 g/mol, XLogP of 5.19, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-[[3-(3-fluoro-4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 18818612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).