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

C30H23N5O3S — CID 18805043

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

(5Z)-2-(4-methoxyphenyl)-5-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 18805043) has the molecular formula C30H23N5O3S and a molecular weight of 533.61 g/mol. Its IUPAC name is (5Z)-2-(4-methoxyphenyl)-5-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-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-methoxyphenyl)-5-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• PubChem CID: 18805043
• Molecular Formula: C30H23N5O3S
• Molecular Weight: 533.61 g/mol
• Exact Mass: 533.15
• IUPAC Name: (5Z)-2-(4-methoxyphenyl)-5-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• SMILES: COc1ccc(-c2nc3s/c(=C\c4cn(-c5ccccc5)nc4-c4ccc5c(c4)CC(C)O5)c(=O)n3n2)cc1
• InChI: InChI=1S/C30H23N5O3S/c1-18-14-21-15-20(10-13-25(21)38-18)27-22(17-34(32-27)23-6-4-3-5-7-23)16-26-29(36)35-30(39-26)31-28(33-35)19-8-11-24(37-2)12-9-19/h3-13,15-18H,14H2,1-2H3/b26-16-
• InChIKey: OCIKACLVLPTTSX-QQXSKIMKSA-N
• XLogP: 4.55
• TPSA: 83.54 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.61
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(4-methoxyphenyl)-5-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-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-methoxyphenyl)-5-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 18805043) is (5Z)-2-(4-methoxyphenyl)-5-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-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-methoxyphenyl)-5-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-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-methoxyphenyl)-5-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is COc1ccc(-c2nc3s/c(=C\c4cn(-c5ccccc5)nc4-c4ccc5c(c4)CC(C)O5)c(=O)n3n2)cc1.

What is the InChIKey of (5Z)-2-(4-methoxyphenyl)-5-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The InChIKey is OCIKACLVLPTTSX-QQXSKIMKSA-N. The full InChI is InChI=1S/C30H23N5O3S/c1-18-14-21-15-20(10-13-25(21)38-18)27-22(17-34(32-27)23-6-4-3-5-7-23)16-26-29(36)35-30(39-26)31-28(33-35)19-8-11-24(37-2)12-9-19/h3-13,15-18H,14H2,1-2H3/b26-16-.

What are the key properties of (5Z)-2-(4-methoxyphenyl)-5-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

(5Z)-2-(4-methoxyphenyl)-5-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 533.61 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(4-methoxyphenyl)-5-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 18805043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).