(5Z)-2-(3-methyl-1-benzofuran-2-yl)-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

C35H31N5O3S — CID 18805076

About (5Z)-2-(3-methyl-1-benzofuran-2-yl)-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

(5Z)-2-(3-methyl-1-benzofuran-2-yl)-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 (PubChem CID 18805076) has the molecular formula C35H31N5O3S and a molecular weight of 601.73 g/mol. Its IUPAC name is (5Z)-2-(3-methyl-1-benzofuran-2-yl)-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.

Molecular Properties

• Compound Name: (5Z)-2-(3-methyl-1-benzofuran-2-yl)-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
• PubChem CID: 18805076
• Molecular Formula: C35H31N5O3S
• Molecular Weight: 601.73 g/mol
• Exact Mass: 601.21
• IUPAC Name: (5Z)-2-(3-methyl-1-benzofuran-2-yl)-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
• SMILES: Cc1cc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(-c4oc5ccccc5c4C)nn3c2=O)ccc1OCCC(C)C
• InChI: InChI=1S/C35H31N5O3S/c1-21(2)16-17-42-28-15-14-24(18-22(28)3)31-25(20-39(37-31)26-10-6-5-7-11-26)19-30-34(41)40-35(44-30)36-33(38-40)32-23(4)27-12-8-9-13-29(27)43-32/h5-15,18-21H,16-17H2,1-4H3/b30-19-
• InChIKey: UVLIVYLLRKVQQN-FSGOGVSDSA-N
• XLogP: 7.01
• TPSA: 87.45 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.73
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(3-methyl-1-benzofuran-2-yl)-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?

The IUPAC name of (5Z)-2-(3-methyl-1-benzofuran-2-yl)-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 18805076) is (5Z)-2-(3-methyl-1-benzofuran-2-yl)-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.

What is the SMILES notation for (5Z)-2-(3-methyl-1-benzofuran-2-yl)-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?

The canonical SMILES for (5Z)-2-(3-methyl-1-benzofuran-2-yl)-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 is Cc1cc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(-c4oc5ccccc5c4C)nn3c2=O)ccc1OCCC(C)C.

What is the InChIKey of (5Z)-2-(3-methyl-1-benzofuran-2-yl)-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?

The InChIKey is UVLIVYLLRKVQQN-FSGOGVSDSA-N. The full InChI is InChI=1S/C35H31N5O3S/c1-21(2)16-17-42-28-15-14-24(18-22(28)3)31-25(20-39(37-31)26-10-6-5-7-11-26)19-30-34(41)40-35(44-30)36-33(38-40)32-23(4)27-12-8-9-13-29(27)43-32/h5-15,18-21H,16-17H2,1-4H3/b30-19-.

What are the key properties of (5Z)-2-(3-methyl-1-benzofuran-2-yl)-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?

(5Z)-2-(3-methyl-1-benzofuran-2-yl)-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 has a molecular weight of 601.73 g/mol, XLogP of 7.01, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(3-methyl-1-benzofuran-2-yl)-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 is sourced from PubChem (CID 18805076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).