2-(furan-2-yl)-5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C28H23N5O3S — CID 5269047

IUPAC2-(furan-2-yl)-5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCCCOc1ccc(-c2nn(-c3ccccc3)cc2C=c2sc3nc(-c4ccco4)nn3c2=O)cc1C
InChIInChI=1S/C28H23N5O3S/c1-3-13-35-22-12-11-19(15-18(22)2)25-20(17-32(30-25)21-8-5-4-6-9-21)16-24-27(34)33-28(37-24)29-26(31-33)23-10-7-14-36-23/h4-12,14-17H,3,13H2,1-2H3
InChIKeyRKOTUEJTZBOFGV-UHFFFAOYSA-N
MW509.59 g/mol
LogP4.91
Rot. Bonds7

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

2-(furan-2-yl)-5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 5269047) has the molecular formula C28H23N5O3S and a molecular weight of 509.59 g/mol. Its IUPAC name is 2-(furan-2-yl)-5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name2-(furan-2-yl)-5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID5269047
Molecular FormulaC28H23N5O3S
Molecular Weight509.59 g/mol
Exact Mass509.15
IUPAC Name2-(furan-2-yl)-5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCCCOc1ccc(-c2nn(-c3ccccc3)cc2C=c2sc3nc(-c4ccco4)nn3c2=O)cc1C
InChIInChI=1S/C28H23N5O3S/c1-3-13-35-22-12-11-19(15-18(22)2)25-20(17-32(30-25)21-8-5-4-6-9-21)16-24-27(34)33-28(37-24)29-26(31-33)23-10-7-14-36-23/h4-12,14-17H,3,13H2,1-2H3
InChIKeyRKOTUEJTZBOFGV-UHFFFAOYSA-N
XLogP4.91
TPSA87.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.59
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

(5Z)-2-(furan-2-yl)-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2144323
[2-[5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate
CID 3497117
(5Z)-5-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2143538
6-[(4-methoxyphenyl)methyl]-2-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 3487788
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
2-(4-butoxyphenyl)-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 4509310
2-(4-bromophenyl)-5-[[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4507372
5-[[3-[3-methyl-4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4507578
2-(4-butoxyphenyl)-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 4508694
(5Z)-2-(4-bromophenyl)-5-[[3-(3-methyl-4-phenylmethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18805059
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
2-[[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 3389238

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of 2-(furan-2-yl)-5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 5269047) is 2-(furan-2-yl)-5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for 2-(furan-2-yl)-5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for 2-(furan-2-yl)-5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CCCOc1ccc(-c2nn(-c3ccccc3)cc2C=c2sc3nc(-c4ccco4)nn3c2=O)cc1C.
What is the InChIKey of 2-(furan-2-yl)-5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is RKOTUEJTZBOFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O3S/c1-3-13-35-22-12-11-19(15-18(22)2)25-20(17-32(30-25)21-8-5-4-6-9-21)16-24-27(34)33-28(37-24)29-26(31-33)23-10-7-14-36-23/h4-12,14-17H,3,13H2,1-2H3.
What are the key properties of 2-(furan-2-yl)-5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
2-(furan-2-yl)-5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 509.59 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)-5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 5269047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).