[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate

C26H23N3O5S2 — CID 23911743

About [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate

[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate (PubChem CID 23911743) has the molecular formula C26H23N3O5S2 and a molecular weight of 521.62 g/mol. Its IUPAC name is [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate.

Molecular Properties

• Compound Name: [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
• PubChem CID: 23911743
• Molecular Formula: C26H23N3O5S2
• Molecular Weight: 521.62 g/mol
• Exact Mass: 521.11
• IUPAC Name: [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
• SMILES: Cc1ccc2nc(NC(=O)COC(=O)c3cccc(S(=O)(=O)N4CCCc5ccccc54)c3)sc2c1
• InChI: InChI=1S/C26H23N3O5S2/c1-17-11-12-21-23(14-17)35-26(27-21)28-24(30)16-34-25(31)19-7-4-9-20(15-19)36(32,33)29-13-5-8-18-6-2-3-10-22(18)29/h2-4,6-7,9-12,14-15H,5,8,13,16H2,1H3,(H,27,28,30)
• InChIKey: NAARFGIVIBSUQD-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 105.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.62
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?

The IUPAC name of [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate (CID 23911743) is [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate.

What is the SMILES notation for [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?

The canonical SMILES for [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate is Cc1ccc2nc(NC(=O)COC(=O)c3cccc(S(=O)(=O)N4CCCc5ccccc54)c3)sc2c1.

What is the InChIKey of [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?

The InChIKey is NAARFGIVIBSUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O5S2/c1-17-11-12-21-23(14-17)35-26(27-21)28-24(30)16-34-25(31)19-7-4-9-20(15-19)36(32,33)29-13-5-8-18-6-2-3-10-22(18)29/h2-4,6-7,9-12,14-15H,5,8,13,16H2,1H3,(H,27,28,30).

What are the key properties of [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?

[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate has a molecular weight of 521.62 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate is sourced from PubChem (CID 23911743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).