(5Z)-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(3-methyl-1-benzofuran-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C32H25N5O3S — CID 18804909

IUPAC(5Z)-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(3-methyl-1-benzofuran-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(-c4oc5ccccc5c4C)nn3c2=O)c(C)c1
InChIInChI=1S/C32H25N5O3S/c1-4-39-23-14-15-24(19(2)16-23)28-21(18-36(34-28)22-10-6-5-7-11-22)17-27-31(38)37-32(41-27)33-30(35-37)29-20(3)25-12-8-9-13-26(25)40-29/h5-18H,4H2,1-3H3/b27-17-
InChIKeySCMUEFKOAYCWQM-PKAZHMFMSA-N
MW559.65 g/mol
LogP5.98
Rot. Bonds6

About (5Z)-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(3-methyl-1-benzofuran-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

(5Z)-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(3-methyl-1-benzofuran-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 18804909) has the molecular formula C32H25N5O3S and a molecular weight of 559.65 g/mol. Its IUPAC name is (5Z)-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(3-methyl-1-benzofuran-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name(5Z)-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(3-methyl-1-benzofuran-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID18804909
Molecular FormulaC32H25N5O3S
Molecular Weight559.65 g/mol
Exact Mass559.17
IUPAC Name(5Z)-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(3-methyl-1-benzofuran-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(-c4oc5ccccc5c4C)nn3c2=O)c(C)c1
InChIInChI=1S/C32H25N5O3S/c1-4-39-23-14-15-24(19(2)16-23)28-21(18-36(34-28)22-10-6-5-7-11-22)17-27-31(38)37-32(41-27)33-30(35-37)29-20(3)25-12-8-9-13-26(25)40-29/h5-18H,4H2,1-3H3/b27-17-
InChIKeySCMUEFKOAYCWQM-PKAZHMFMSA-N
XLogP5.98
TPSA87.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.65
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (5Z)-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(3-methyl-1-benzofuran-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one with MolForge

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Related Compounds

5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(3-methyl-1-benzofuran-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4506096
2-(3-methyl-1-benzofuran-2-yl)-5-[[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4506301
(5Z)-2-(3-methyl-1-benzofuran-2-yl)-5-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18804975
5-[[3-(4-ethoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(3-methyl-1-benzofuran-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4506730
(5Z)-2-(4-chlorophenyl)-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18804901
2-(3-methyl-1-benzofuran-2-yl)-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4509118
5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(3-methyl-1-benzofuran-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4504495
(5Z)-2-(3-methyl-1-benzofuran-2-yl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6108909
(5Z)-2-(3-methyl-1-benzofuran-2-yl)-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 18805076
(2Z)-2-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-6-[(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 6514050
2-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-6-[(4-methoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 3487790
(5Z)-2-(4-methoxyphenyl)-5-[[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6535447

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(3-methyl-1-benzofuran-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of (5Z)-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(3-methyl-1-benzofuran-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 18804909) is (5Z)-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(3-methyl-1-benzofuran-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for (5Z)-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(3-methyl-1-benzofuran-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for (5Z)-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(3-methyl-1-benzofuran-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(-c4oc5ccccc5c4C)nn3c2=O)c(C)c1.
What is the InChIKey of (5Z)-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(3-methyl-1-benzofuran-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is SCMUEFKOAYCWQM-PKAZHMFMSA-N. The full InChI is InChI=1S/C32H25N5O3S/c1-4-39-23-14-15-24(19(2)16-23)28-21(18-36(34-28)22-10-6-5-7-11-22)17-27-31(38)37-32(41-27)33-30(35-37)29-20(3)25-12-8-9-13-26(25)40-29/h5-18H,4H2,1-3H3/b27-17-.
What are the key properties of (5Z)-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(3-methyl-1-benzofuran-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
(5Z)-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(3-methyl-1-benzofuran-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 559.65 g/mol, XLogP of 5.98, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(3-methyl-1-benzofuran-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 18804909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).