[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate

C26H21N5O3S — CID 46697068

About [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate

[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate (PubChem CID 46697068) has the molecular formula C26H21N5O3S and a molecular weight of 483.55 g/mol. Its IUPAC name is [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate.

Molecular Properties

• Compound Name: [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
• PubChem CID: 46697068
• Molecular Formula: C26H21N5O3S
• Molecular Weight: 483.55 g/mol
• Exact Mass: 483.14
• IUPAC Name: [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
• SMILES: Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)c4ccc(Cn5cncn5)cc4)cc3)sc2c1
• InChI: InChI=1S/C26H21N5O3S/c1-17-2-11-22-23(12-17)35-25(30-22)19-7-9-21(10-8-19)29-24(32)14-34-26(33)20-5-3-18(4-6-20)13-31-16-27-15-28-31/h2-12,15-16H,13-14H2,1H3,(H,29,32)
• InChIKey: MBNXWXIIYJDLER-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 99.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.55
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate?

The IUPAC name of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate (CID 46697068) is [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate.

What is the SMILES notation for [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate?

The canonical SMILES for [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate is Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)c4ccc(Cn5cncn5)cc4)cc3)sc2c1.

What is the InChIKey of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate?

The InChIKey is MBNXWXIIYJDLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O3S/c1-17-2-11-22-23(12-17)35-25(30-22)19-7-9-21(10-8-19)29-24(32)14-34-26(33)20-5-3-18(4-6-20)13-31-16-27-15-28-31/h2-12,15-16H,13-14H2,1H3,(H,29,32).

What are the key properties of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate?

[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate has a molecular weight of 483.55 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate is sourced from PubChem (CID 46697068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).