(5Z)-5-[[3-[3-methyl-4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-thiophen-2-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C29H25N5O2S2 — CID 18805002

About (5Z)-5-[[3-[3-methyl-4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-thiophen-2-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

(5Z)-5-[[3-[3-methyl-4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-thiophen-2-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 18805002) has the molecular formula C29H25N5O2S2 and a molecular weight of 539.69 g/mol. Its IUPAC name is (5Z)-5-[[3-[3-methyl-4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-thiophen-2-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-[3-methyl-4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-thiophen-2-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• PubChem CID: 18805002
• Molecular Formula: C29H25N5O2S2
• Molecular Weight: 539.69 g/mol
• Exact Mass: 539.14
• IUPAC Name: (5Z)-5-[[3-[3-methyl-4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-thiophen-2-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• SMILES: Cc1cc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(-c4cccs4)nn3c2=O)ccc1OCC(C)C
• InChI: InChI=1S/C29H25N5O2S2/c1-18(2)17-36-23-12-11-20(14-19(23)3)26-21(16-33(31-26)22-8-5-4-6-9-22)15-25-28(35)34-29(38-25)30-27(32-34)24-10-7-13-37-24/h4-16,18H,17H2,1-3H3/b25-15-
• InChIKey: WVCNDUPMQAJPNC-MYYYXRDXSA-N
• XLogP: 5.62
• TPSA: 74.31 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.69
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-[3-methyl-4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-thiophen-2-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The IUPAC name of (5Z)-5-[[3-[3-methyl-4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-thiophen-2-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 18805002) is (5Z)-5-[[3-[3-methyl-4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-thiophen-2-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

What is the SMILES notation for (5Z)-5-[[3-[3-methyl-4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-thiophen-2-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The canonical SMILES for (5Z)-5-[[3-[3-methyl-4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-thiophen-2-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is Cc1cc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(-c4cccs4)nn3c2=O)ccc1OCC(C)C.

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

The InChIKey is WVCNDUPMQAJPNC-MYYYXRDXSA-N. The full InChI is InChI=1S/C29H25N5O2S2/c1-18(2)17-36-23-12-11-20(14-19(23)3)26-21(16-33(31-26)22-8-5-4-6-9-22)15-25-28(35)34-29(38-25)30-27(32-34)24-10-7-13-37-24/h4-16,18H,17H2,1-3H3/b25-15-.

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

(5Z)-5-[[3-[3-methyl-4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-thiophen-2-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 539.69 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-[3-methyl-4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-thiophen-2-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 18805002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).