lithium 2-[[4-[[N-benzyl-4-(6-methyl-1,3-benzothiazol-2-yl)anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

C41H38LiN3O3S2 — CID 20699368

About lithium 2-[[4-[[N-benzyl-4-(6-methyl-1,3-benzothiazol-2-yl)anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

lithium 2-[[4-[[N-benzyl-4-(6-methyl-1,3-benzothiazol-2-yl)anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 20699368) has the molecular formula C41H38LiN3O3S2 and a molecular weight of 691.85 g/mol. Its IUPAC name is lithium 2-[[4-[[N-benzyl-4-(6-methyl-1,3-benzothiazol-2-yl)anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

• Compound Name: lithium 2-[[4-[[N-benzyl-4-(6-methyl-1,3-benzothiazol-2-yl)anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
• PubChem CID: 20699368
• Molecular Formula: C41H38LiN3O3S2
• Molecular Weight: 691.85 g/mol
• Exact Mass: 691.25
• IUPAC Name: lithium 2-[[4-[[N-benzyl-4-(6-methyl-1,3-benzothiazol-2-yl)anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
• SMILES: CSCCC(NC(=O)c1ccc(CN(Cc2ccccc2)c2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1-c1ccccc1C)C(=O)[O-].[Li+]
• InChI: InChI=1S/C41H39N3O3S2.Li/c1-27-13-20-36-38(23-27)49-40(43-36)31-15-17-32(18-16-31)44(25-29-10-5-4-6-11-29)26-30-14-19-34(35(24-30)33-12-8-7-9-28(33)2)39(45)42-37(41(46)47)21-22-48-3;/h4-20,23-24,37H,21-22,25-26H2,1-3H3,(H,42,45)(H,46,47);/q;+1/p-1
• InChIKey: VESGDEFQBLLPMG-UHFFFAOYSA-M
• XLogP: 5.06
• TPSA: 85.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.85
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium 2-[[4-[[N-benzyl-4-(6-methyl-1,3-benzothiazol-2-yl)anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?

The IUPAC name of lithium 2-[[4-[[N-benzyl-4-(6-methyl-1,3-benzothiazol-2-yl)anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (CID 20699368) is lithium 2-[[4-[[N-benzyl-4-(6-methyl-1,3-benzothiazol-2-yl)anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.

What is the SMILES notation for lithium 2-[[4-[[N-benzyl-4-(6-methyl-1,3-benzothiazol-2-yl)anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?

The canonical SMILES for lithium 2-[[4-[[N-benzyl-4-(6-methyl-1,3-benzothiazol-2-yl)anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is CSCCC(NC(=O)c1ccc(CN(Cc2ccccc2)c2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1-c1ccccc1C)C(=O)[O-].[Li+].

What is the InChIKey of lithium 2-[[4-[[N-benzyl-4-(6-methyl-1,3-benzothiazol-2-yl)anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?

The InChIKey is VESGDEFQBLLPMG-UHFFFAOYSA-M. The full InChI is InChI=1S/C41H39N3O3S2.Li/c1-27-13-20-36-38(23-27)49-40(43-36)31-15-17-32(18-16-31)44(25-29-10-5-4-6-11-29)26-30-14-19-34(35(24-30)33-12-8-7-9-28(33)2)39(45)42-37(41(46)47)21-22-48-3;/h4-20,23-24,37H,21-22,25-26H2,1-3H3,(H,42,45)(H,46,47);/q;+1/p-1.

What are the key properties of lithium 2-[[4-[[N-benzyl-4-(6-methyl-1,3-benzothiazol-2-yl)anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?

lithium 2-[[4-[[N-benzyl-4-(6-methyl-1,3-benzothiazol-2-yl)anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 691.85 g/mol, XLogP of 5.06, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for lithium 2-[[4-[[N-benzyl-4-(6-methyl-1,3-benzothiazol-2-yl)anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 20699368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).