[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate

C21H19Cl2N3O6S2 — CID 2360430

About [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate

[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate (PubChem CID 2360430) has the molecular formula C21H19Cl2N3O6S2 and a molecular weight of 544.44 g/mol. Its IUPAC name is [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

• Compound Name: [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate
• PubChem CID: 2360430
• Molecular Formula: C21H19Cl2N3O6S2
• Molecular Weight: 544.44 g/mol
• Exact Mass: 543.01
• IUPAC Name: [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate
• SMILES: Cc1ccc2nc(NC(=O)COC(=O)c3cc(S(=O)(=O)N4CCOCC4)c(Cl)cc3Cl)sc2c1
• InChI: InChI=1S/C21H19Cl2N3O6S2/c1-12-2-3-16-17(8-12)33-21(24-16)25-19(27)11-32-20(28)13-9-18(15(23)10-14(13)22)34(29,30)26-4-6-31-7-5-26/h2-3,8-10H,4-7,11H2,1H3,(H,24,25,27)
• InChIKey: QYJNVYXKUCFQLE-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 114.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.44
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate?

The IUPAC name of [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate (CID 2360430) is [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate.

What is the SMILES notation for [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate?

The canonical SMILES for [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate is Cc1ccc2nc(NC(=O)COC(=O)c3cc(S(=O)(=O)N4CCOCC4)c(Cl)cc3Cl)sc2c1.

What is the InChIKey of [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate?

The InChIKey is QYJNVYXKUCFQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O6S2/c1-12-2-3-16-17(8-12)33-21(24-16)25-19(27)11-32-20(28)13-9-18(15(23)10-14(13)22)34(29,30)26-4-6-31-7-5-26/h2-3,8-10H,4-7,11H2,1H3,(H,24,25,27).

What are the key properties of [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate?

[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate has a molecular weight of 544.44 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 2360430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).