methyl 2-[2-(1,3-benzothiazol-2-yl)-4-[N-(2,5-dichlorophenyl)-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate

C21H16Cl2N4O3S — CID 135687866

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

methyl 2-[2-(1,3-benzothiazol-2-yl)-4-[N-(2,5-dichlorophenyl)-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate (PubChem CID 135687866) has the molecular formula C21H16Cl2N4O3S and a molecular weight of 475.36 g/mol. Its IUPAC name is methyl 2-[2-(1,3-benzothiazol-2-yl)-4-[N-(2,5-dichlorophenyl)-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-(1,3-benzothiazol-2-yl)-4-[N-(2,5-dichlorophenyl)-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
• PubChem CID: 135687866
• Molecular Formula: C21H16Cl2N4O3S
• Molecular Weight: 475.36 g/mol
• Exact Mass: 474.03
• IUPAC Name: methyl 2-[2-(1,3-benzothiazol-2-yl)-4-[N-(2,5-dichlorophenyl)-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
• SMILES: COC(=O)Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1/C(C)=N/c1cc(Cl)ccc1Cl
• InChI: InChI=1S/C21H16Cl2N4O3S/c1-11(24-15-9-12(22)7-8-13(15)23)19-16(10-18(28)30-2)26-27(20(19)29)21-25-14-5-3-4-6-17(14)31-21/h3-9,26H,10H2,1-2H3/b24-11+
• InChIKey: KFEUAZYEUHXPRF-BHGWPJFGSA-N
• XLogP: 4.94
• TPSA: 89.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.36
LogP ≤ 5	4.94
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-[2-(1,3-benzothiazol-2-yl)-4-[N-(2,5-dichlorophenyl)-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate?

The IUPAC name of methyl 2-[2-(1,3-benzothiazol-2-yl)-4-[N-(2,5-dichlorophenyl)-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate (CID 135687866) is methyl 2-[2-(1,3-benzothiazol-2-yl)-4-[N-(2,5-dichlorophenyl)-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate.

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

The canonical SMILES for methyl 2-[2-(1,3-benzothiazol-2-yl)-4-[N-(2,5-dichlorophenyl)-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate is COC(=O)Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1/C(C)=N/c1cc(Cl)ccc1Cl.

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

The InChIKey is KFEUAZYEUHXPRF-BHGWPJFGSA-N. The full InChI is InChI=1S/C21H16Cl2N4O3S/c1-11(24-15-9-12(22)7-8-13(15)23)19-16(10-18(28)30-2)26-27(20(19)29)21-25-14-5-3-4-6-17(14)31-21/h3-9,26H,10H2,1-2H3/b24-11+.

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

methyl 2-[2-(1,3-benzothiazol-2-yl)-4-[N-(2,5-dichlorophenyl)-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate has a molecular weight of 475.36 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-(1,3-benzothiazol-2-yl)-4-[N-(2,5-dichlorophenyl)-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate is sourced from PubChem (CID 135687866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).