2-(3,4-dimethylphenyl)-4-[(E)-(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]-5-methyl-1H-pyrazol-3-one

C21H20N4O2S — CID 135467538

About 2-(3,4-dimethylphenyl)-4-[(E)-(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]-5-methyl-1H-pyrazol-3-one

2-(3,4-dimethylphenyl)-4-[(E)-(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]-5-methyl-1H-pyrazol-3-one (PubChem CID 135467538) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-4-[(E)-(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]-5-methyl-1H-pyrazol-3-one.

Molecular Properties

• Compound Name: 2-(3,4-dimethylphenyl)-4-[(E)-(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]-5-methyl-1H-pyrazol-3-one
• PubChem CID: 135467538
• Molecular Formula: C21H20N4O2S
• Molecular Weight: 392.48 g/mol
• Exact Mass: 392.13
• IUPAC Name: 2-(3,4-dimethylphenyl)-4-[(E)-(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]-5-methyl-1H-pyrazol-3-one
• SMILES: COc1ccc2nc(/N=C/c3c(C)[nH]n(-c4ccc(C)c(C)c4)c3=O)sc2c1
• InChI: InChI=1S/C21H20N4O2S/c1-12-5-6-15(9-13(12)2)25-20(26)17(14(3)24-25)11-22-21-23-18-8-7-16(27-4)10-19(18)28-21/h5-11,24H,1-4H3/b22-11+
• InChIKey: GDHUDPCFGTYYQY-SSDVNMTOSA-N
• XLogP: 4.46
• TPSA: 72.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.48
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)-4-[(E)-(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]-5-methyl-1H-pyrazol-3-one?

The IUPAC name of 2-(3,4-dimethylphenyl)-4-[(E)-(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]-5-methyl-1H-pyrazol-3-one (CID 135467538) is 2-(3,4-dimethylphenyl)-4-[(E)-(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]-5-methyl-1H-pyrazol-3-one.

What is the SMILES notation for 2-(3,4-dimethylphenyl)-4-[(E)-(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]-5-methyl-1H-pyrazol-3-one?

The canonical SMILES for 2-(3,4-dimethylphenyl)-4-[(E)-(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]-5-methyl-1H-pyrazol-3-one is COc1ccc2nc(/N=C/c3c(C)[nH]n(-c4ccc(C)c(C)c4)c3=O)sc2c1.

What is the InChIKey of 2-(3,4-dimethylphenyl)-4-[(E)-(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]-5-methyl-1H-pyrazol-3-one?

The InChIKey is GDHUDPCFGTYYQY-SSDVNMTOSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-12-5-6-15(9-13(12)2)25-20(26)17(14(3)24-25)11-22-21-23-18-8-7-16(27-4)10-19(18)28-21/h5-11,24H,1-4H3/b22-11+.

What are the key properties of 2-(3,4-dimethylphenyl)-4-[(E)-(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]-5-methyl-1H-pyrazol-3-one?

2-(3,4-dimethylphenyl)-4-[(E)-(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]-5-methyl-1H-pyrazol-3-one has a molecular weight of 392.48 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dimethylphenyl)-4-[(E)-(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 135467538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).