methyl 4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate;hydrochloride

C23H26ClN3O6S2 — CID 44947936

About methyl 4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate;hydrochloride

methyl 4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate;hydrochloride (PubChem CID 44947936) has the molecular formula C23H26ClN3O6S2 and a molecular weight of 540.06 g/mol. Its IUPAC name is methyl 4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate;hydrochloride.

Molecular Properties

• Compound Name: methyl 4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate;hydrochloride
• PubChem CID: 44947936
• Molecular Formula: C23H26ClN3O6S2
• Molecular Weight: 540.06 g/mol
• Exact Mass: 539.10
• IUPAC Name: methyl 4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate;hydrochloride
• SMILES: COC(=O)c1ccc(C(=O)N(CCN2CCOCC2)c2nc3ccc(S(C)(=O)=O)cc3s2)cc1.Cl
• InChI: InChI=1S/C23H25N3O6S2.ClH/c1-31-22(28)17-5-3-16(4-6-17)21(27)26(10-9-25-11-13-32-14-12-25)23-24-19-8-7-18(34(2,29)30)15-20(19)33-23;/h3-8,15H,9-14H2,1-2H3;1H
• InChIKey: RLQGXSSFQJQGAC-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 106.11 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.06
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate;hydrochloride?

The IUPAC name of methyl 4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate;hydrochloride (CID 44947936) is methyl 4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate;hydrochloride.

What is the SMILES notation for methyl 4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate;hydrochloride?

The canonical SMILES for methyl 4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate;hydrochloride is COC(=O)c1ccc(C(=O)N(CCN2CCOCC2)c2nc3ccc(S(C)(=O)=O)cc3s2)cc1.Cl.

What is the InChIKey of methyl 4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate;hydrochloride?

The InChIKey is RLQGXSSFQJQGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O6S2.ClH/c1-31-22(28)17-5-3-16(4-6-17)21(27)26(10-9-25-11-13-32-14-12-25)23-24-19-8-7-18(34(2,29)30)15-20(19)33-23;/h3-8,15H,9-14H2,1-2H3;1H.

What are the key properties of methyl 4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate;hydrochloride?

methyl 4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate;hydrochloride has a molecular weight of 540.06 g/mol, XLogP of 2.89, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate;hydrochloride is sourced from PubChem (CID 44947936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).