(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

C30H22FN5O2S — CID 18818749

IUPAC(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
SMILESCCOc1cccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(/C=C/c4ccc(F)cc4)nn3c2=O)c1
InChIInChI=1S/C30H22FN5O2S/c1-2-38-25-10-6-7-21(17-25)28-22(19-35(34-28)24-8-4-3-5-9-24)18-26-29(37)36-30(39-26)32-27(33-36)16-13-20-11-14-23(31)15-12-20/h3-19H,2H2,1H3/b16-13+,26-18-
InChIKeyLPGXNDPCCOZBLD-WDCYCYNXSA-N
MW535.60 g/mol
LogP5.26
Rot. Bonds7

About (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

(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 (PubChem CID 18818749) has the molecular formula C30H22FN5O2S and a molecular weight of 535.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID18818749
Molecular FormulaC30H22FN5O2S
Molecular Weight535.60 g/mol
Exact Mass535.15
IUPAC Name(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
SMILESCCOc1cccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(/C=C/c4ccc(F)cc4)nn3c2=O)c1
InChIInChI=1S/C30H22FN5O2S/c1-2-38-25-10-6-7-21(17-25)28-22(19-35(34-28)24-8-4-3-5-9-24)18-26-29(37)36-30(39-26)32-27(33-36)16-13-20-11-14-23(31)15-12-20/h3-19H,2H2,1H3/b16-13+,26-18-
InChIKeyLPGXNDPCCOZBLD-WDCYCYNXSA-N
XLogP5.26
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.60
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(5Z)-5-[[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-thiophen-2-ylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18818755
(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)-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-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)-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
(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)-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
3-[4-[(Z)-[2-[(E)-2-(4-butoxyphenyl)ethenyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-diethylbenzenesulfonamide
CID 18821568
(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
(5Z)-5-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-thiophen-2-ylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18818554
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOc1cccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(/C=C/c4ccc(F)cc4)nn3c2=O)c1.
What is the InChIKey of (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?
The InChIKey is LPGXNDPCCOZBLD-WDCYCYNXSA-N. The full InChI is InChI=1S/C30H22FN5O2S/c1-2-38-25-10-6-7-21(17-25)28-22(19-35(34-28)24-8-4-3-5-9-24)18-26-29(37)36-30(39-26)32-27(33-36)16-13-20-11-14-23(31)15-12-20/h3-19H,2H2,1H3/b16-13+,26-18-.
What are the key properties of (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?
(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 has a molecular weight of 535.60 g/mol, XLogP of 5.26, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 18818749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).