methyl 2-[1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate

C26H20N4O3S — CID 135687761

About methyl 2-[1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate

methyl 2-[1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate (PubChem CID 135687761) has the molecular formula C26H20N4O3S and a molecular weight of 468.54 g/mol. Its IUPAC name is methyl 2-[1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate.

Molecular Properties

• Compound Name: methyl 2-[1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate
• PubChem CID: 135687761
• Molecular Formula: C26H20N4O3S
• Molecular Weight: 468.54 g/mol
• Exact Mass: 468.13
• IUPAC Name: methyl 2-[1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate
• SMILES: COC(=O)c1ccccc1/N=C(\C)c1c(-c2ccccc2)[nH]n(-c2nc3ccccc3s2)c1=O
• InChI: InChI=1S/C26H20N4O3S/c1-16(27-19-13-7-6-12-18(19)25(32)33-2)22-23(17-10-4-3-5-11-17)29-30(24(22)31)26-28-20-14-8-9-15-21(20)34-26/h3-15,29H,1-2H3/b27-16+
• InChIKey: BMHYYEXHAUSPCI-JVWAILMASA-N
• XLogP: 5.37
• TPSA: 89.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.54
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate?

The IUPAC name of methyl 2-[1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate (CID 135687761) is methyl 2-[1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate.

What is the SMILES notation for methyl 2-[1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate?

The canonical SMILES for methyl 2-[1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate is COC(=O)c1ccccc1/N=C(\C)c1c(-c2ccccc2)[nH]n(-c2nc3ccccc3s2)c1=O.

What is the InChIKey of methyl 2-[1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate?

The InChIKey is BMHYYEXHAUSPCI-JVWAILMASA-N. The full InChI is InChI=1S/C26H20N4O3S/c1-16(27-19-13-7-6-12-18(19)25(32)33-2)22-23(17-10-4-3-5-11-17)29-30(24(22)31)26-28-20-14-8-9-15-21(20)34-26/h3-15,29H,1-2H3/b27-16+.

What are the key properties of methyl 2-[1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate?

methyl 2-[1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate has a molecular weight of 468.54 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate is sourced from PubChem (CID 135687761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).