(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

C32H27N5O3S — CID 6132363

About (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

(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 (PubChem CID 6132363) has the molecular formula C32H27N5O3S and a molecular weight of 561.67 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 6132363
• Molecular Formula: C32H27N5O3S
• Molecular Weight: 561.67 g/mol
• Exact Mass: 561.18
• IUPAC Name: (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
• SMILES: CC(C)(C)c1ccc(-c2nc3s/c(=C\c4cn(-c5ccccc5)nc4-c4ccc5c(c4)OCCO5)c(=O)n3n2)cc1
• InChI: InChI=1S/C32H27N5O3S/c1-32(2,3)23-12-9-20(10-13-23)29-33-31-37(35-29)30(38)27(41-31)18-22-19-36(24-7-5-4-6-8-24)34-28(22)21-11-14-25-26(17-21)40-16-15-39-25/h4-14,17-19H,15-16H2,1-3H3/b27-18-
• InChIKey: DKTLPBYZEOJOGJ-IMRQLAEWSA-N
• XLogP: 5.29
• TPSA: 83.54 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.67
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC(C)(C)c1ccc(-c2nc3s/c(=C\c4cn(-c5ccccc5)nc4-c4ccc5c(c4)OCCO5)c(=O)n3n2)cc1.

What is the InChIKey of (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?

The InChIKey is DKTLPBYZEOJOGJ-IMRQLAEWSA-N. The full InChI is InChI=1S/C32H27N5O3S/c1-32(2,3)23-12-9-20(10-13-23)29-33-31-37(35-29)30(38)27(41-31)18-22-19-36(24-7-5-4-6-8-24)34-28(22)21-11-14-25-26(17-21)40-16-15-39-25/h4-14,17-19H,15-16H2,1-3H3/b27-18-.

What are the key properties of (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?

(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 has a molecular weight of 561.67 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 6132363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).