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

C22H22BrN3O4S — CID 43997854

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

methyl 2-[(6-bromo-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate (PubChem CID 43997854) has the molecular formula C22H22BrN3O4S and a molecular weight of 504.41 g/mol. Its IUPAC name is methyl 2-[(6-bromo-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[(6-bromo-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate
• PubChem CID: 43997854
• Molecular Formula: C22H22BrN3O4S
• Molecular Weight: 504.41 g/mol
• Exact Mass: 503.05
• IUPAC Name: methyl 2-[(6-bromo-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate
• SMILES: COC(=O)c1ccccc1C(=O)N(CCN1CCOCC1)c1nc2ccc(Br)cc2s1
• InChI: InChI=1S/C22H22BrN3O4S/c1-29-21(28)17-5-3-2-4-16(17)20(27)26(9-8-25-10-12-30-13-11-25)22-24-18-7-6-15(23)14-19(18)31-22/h2-7,14H,8-13H2,1H3
• InChIKey: WZTNELRYEVMJEA-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 71.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.41
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 2-[(6-bromo-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate (CID 43997854) is methyl 2-[(6-bromo-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate.

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

The canonical SMILES for methyl 2-[(6-bromo-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate is COC(=O)c1ccccc1C(=O)N(CCN1CCOCC1)c1nc2ccc(Br)cc2s1.

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

The InChIKey is WZTNELRYEVMJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O4S/c1-29-21(28)17-5-3-2-4-16(17)20(27)26(9-8-25-10-12-30-13-11-25)22-24-18-7-6-15(23)14-19(18)31-22/h2-7,14H,8-13H2,1H3.

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

methyl 2-[(6-bromo-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate has a molecular weight of 504.41 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(6-bromo-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate is sourced from PubChem (CID 43997854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).