2-(1,3-benzothiazol-2-yl)-4-[N-[(3-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one

C21H20N4O2S — CID 135644456

About 2-(1,3-benzothiazol-2-yl)-4-[N-[(3-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one

2-(1,3-benzothiazol-2-yl)-4-[N-[(3-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one (PubChem CID 135644456) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-4-[N-[(3-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one.

Molecular Properties

• Compound Name: 2-(1,3-benzothiazol-2-yl)-4-[N-[(3-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one
• PubChem CID: 135644456
• Molecular Formula: C21H20N4O2S
• Molecular Weight: 392.48 g/mol
• Exact Mass: 392.13
• IUPAC Name: 2-(1,3-benzothiazol-2-yl)-4-[N-[(3-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one
• SMILES: COc1cccc(C/N=C(\C)c2c(C)[nH]n(-c3nc4ccccc4s3)c2=O)c1
• InChI: InChI=1S/C21H20N4O2S/c1-13(22-12-15-7-6-8-16(11-15)27-3)19-14(2)24-25(20(19)26)21-23-17-9-4-5-10-18(17)28-21/h4-11,24H,12H2,1-3H3/b22-13+
• InChIKey: VZHJGEDLLPFTMK-LPYMAVHISA-N
• XLogP: 4.10
• TPSA: 72.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.48
LogP ≤ 5	4.10
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-(1,3-benzothiazol-2-yl)-4-[N-[(3-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one?

The IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-[N-[(3-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one (CID 135644456) is 2-(1,3-benzothiazol-2-yl)-4-[N-[(3-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one.

What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-4-[N-[(3-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one?

The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-4-[N-[(3-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one is COc1cccc(C/N=C(\C)c2c(C)[nH]n(-c3nc4ccccc4s3)c2=O)c1.

What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-4-[N-[(3-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one?

The InChIKey is VZHJGEDLLPFTMK-LPYMAVHISA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-13(22-12-15-7-6-8-16(11-15)27-3)19-14(2)24-25(20(19)26)21-23-17-9-4-5-10-18(17)28-21/h4-11,24H,12H2,1-3H3/b22-13+.

What are the key properties of 2-(1,3-benzothiazol-2-yl)-4-[N-[(3-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one?

2-(1,3-benzothiazol-2-yl)-4-[N-[(3-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one has a molecular weight of 392.48 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzothiazol-2-yl)-4-[N-[(3-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 135644456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).