2-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one

C23H18N4O2S — CID 1109908

About 2-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one

2-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 1109908) has the molecular formula C23H18N4O2S and a molecular weight of 414.49 g/mol. Its IUPAC name is 2-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

• Compound Name: 2-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
• PubChem CID: 1109908
• Molecular Formula: C23H18N4O2S
• Molecular Weight: 414.49 g/mol
• Exact Mass: 414.12
• IUPAC Name: 2-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
• SMILES: CC(=O)n1cc(C=c2sc3nc4cc(C)c(C)cc4n3c2=O)c(-c2ccccc2)n1
• InChI: InChI=1S/C23H18N4O2S/c1-13-9-18-19(10-14(13)2)27-22(29)20(30-23(27)24-18)11-17-12-26(15(3)28)25-21(17)16-7-5-4-6-8-16/h4-12H,1-3H3
• InChIKey: UPUJCSGQZQMCKY-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 69.26 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.49
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?

The IUPAC name of 2-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 1109908) is 2-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

What is the SMILES notation for 2-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?

The canonical SMILES for 2-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one is CC(=O)n1cc(C=c2sc3nc4cc(C)c(C)cc4n3c2=O)c(-c2ccccc2)n1.

What is the InChIKey of 2-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?

The InChIKey is UPUJCSGQZQMCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O2S/c1-13-9-18-19(10-14(13)2)27-22(29)20(30-23(27)24-18)11-17-12-26(15(3)28)25-21(17)16-7-5-4-6-8-16/h4-12H,1-3H3.

What are the key properties of 2-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?

2-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 414.49 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 1109908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).