2-(4-chlorophenyl)-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C28H20ClN5O2S — CID 4506739

IUPAC2-(4-chlorophenyl)-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C=c2sc3nc(-c4ccc(Cl)cc4)nn3c2=O)cc1C
InChIInChI=1S/C28H20ClN5O2S/c1-17-14-19(10-13-23(17)36-2)25-20(16-33(31-25)22-6-4-3-5-7-22)15-24-27(35)34-28(37-24)30-26(32-34)18-8-11-21(29)12-9-18/h3-16H,1-2H3
InChIKeyLUVIJNXGYWMZAZ-UHFFFAOYSA-N
MW526.02 g/mol
LogP5.19
Rot. Bonds5

About 2-(4-chlorophenyl)-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

2-(4-chlorophenyl)-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 4506739) has the molecular formula C28H20ClN5O2S and a molecular weight of 526.02 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID4506739
Molecular FormulaC28H20ClN5O2S
Molecular Weight526.02 g/mol
Exact Mass525.10
IUPAC Name2-(4-chlorophenyl)-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C=c2sc3nc(-c4ccc(Cl)cc4)nn3c2=O)cc1C
InChIInChI=1S/C28H20ClN5O2S/c1-17-14-19(10-13-23(17)36-2)25-20(16-33(31-25)22-6-4-3-5-7-22)15-24-27(35)34-28(37-24)30-26(32-34)18-8-11-21(29)12-9-18/h3-16H,1-2H3
InChIKeyLUVIJNXGYWMZAZ-UHFFFAOYSA-N
XLogP5.19
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.02
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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
5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4501106
2-(4-bromophenyl)-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4501104
5-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4501343
2-(4-methoxyphenyl)-5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4502510
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
5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-pyridin-3-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4501105
5-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-ethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4251217
(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-chlorophenyl)-5-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4610929
5-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4503255
(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

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of 2-(4-chlorophenyl)-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 4506739) is 2-(4-chlorophenyl)-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for 2-(4-chlorophenyl)-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for 2-(4-chlorophenyl)-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is COc1ccc(-c2nn(-c3ccccc3)cc2C=c2sc3nc(-c4ccc(Cl)cc4)nn3c2=O)cc1C.
What is the InChIKey of 2-(4-chlorophenyl)-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is LUVIJNXGYWMZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClN5O2S/c1-17-14-19(10-13-23(17)36-2)25-20(16-33(31-25)22-6-4-3-5-7-22)15-24-27(35)34-28(37-24)30-26(32-34)18-8-11-21(29)12-9-18/h3-16H,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
2-(4-chlorophenyl)-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 526.02 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 4506739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).