2-(4-tert-butylphenyl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C28H23N5OS2 — CID 4502947

IUPAC2-(4-tert-butylphenyl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCC(C)(C)c1ccc(-c2nc3sc(=Cc4cn(-c5ccccc5)nc4-c4cccs4)c(=O)n3n2)cc1
InChIInChI=1S/C28H23N5OS2/c1-28(2,3)20-13-11-18(12-14-20)25-29-27-33(31-25)26(34)23(36-27)16-19-17-32(21-8-5-4-6-9-21)30-24(19)22-10-7-15-35-22/h4-17H,1-3H3
InChIKeyZBKFWQLLYYRYLS-UHFFFAOYSA-N
MW509.66 g/mol
LogP5.58
Rot. Bonds4

About 2-(4-tert-butylphenyl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

2-(4-tert-butylphenyl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 4502947) has the molecular formula C28H23N5OS2 and a molecular weight of 509.66 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID4502947
Molecular FormulaC28H23N5OS2
Molecular Weight509.66 g/mol
Exact Mass509.13
IUPAC Name2-(4-tert-butylphenyl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCC(C)(C)c1ccc(-c2nc3sc(=Cc4cn(-c5ccccc5)nc4-c4cccs4)c(=O)n3n2)cc1
InChIInChI=1S/C28H23N5OS2/c1-28(2,3)20-13-11-18(12-14-20)25-29-27-33(31-25)26(34)23(36-27)16-19-17-32(21-8-5-4-6-9-21)30-24(19)22-10-7-15-35-22/h4-17H,1-3H3
InChIKeyZBKFWQLLYYRYLS-UHFFFAOYSA-N
XLogP5.58
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.66
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(5E)-2-(4-bromophenyl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6370184
5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-2-thiophen-2-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3478215
(5E)-2-(4-tert-butylphenyl)-5-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 92837504
(5Z)-5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-tert-butylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6131145
2-(4-pentoxyphenyl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 5269155
2-(2-methoxyphenyl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3832168
6-phenyl-2-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 1304640
(5Z)-2-(4-tert-butylphenyl)-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6132363
(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-(4-tert-butylphenyl)-5-[[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18804958
5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4502250
(5Z)-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-2-thiophen-2-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6533966

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of 2-(4-tert-butylphenyl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 4502947) is 2-(4-tert-butylphenyl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for 2-(4-tert-butylphenyl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for 2-(4-tert-butylphenyl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CC(C)(C)c1ccc(-c2nc3sc(=Cc4cn(-c5ccccc5)nc4-c4cccs4)c(=O)n3n2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is ZBKFWQLLYYRYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5OS2/c1-28(2,3)20-13-11-18(12-14-20)25-29-27-33(31-25)26(34)23(36-27)16-19-17-32(21-8-5-4-6-9-21)30-24(19)22-10-7-15-35-22/h4-17H,1-3H3.
What are the key properties of 2-(4-tert-butylphenyl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
2-(4-tert-butylphenyl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 509.66 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 4502947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).