methyl 4-[3-(dimethylamino)propyl-(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate

C23H27N3O4S — CID 41347011

About methyl 4-[3-(dimethylamino)propyl-(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate

methyl 4-[3-(dimethylamino)propyl-(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate (PubChem CID 41347011) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is methyl 4-[3-(dimethylamino)propyl-(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[3-(dimethylamino)propyl-(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate
• PubChem CID: 41347011
• Molecular Formula: C23H27N3O4S
• Molecular Weight: 441.55 g/mol
• Exact Mass: 441.17
• IUPAC Name: methyl 4-[3-(dimethylamino)propyl-(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate
• SMILES: CCOc1ccc2nc(N(CCCN(C)C)C(=O)c3ccc(C(=O)OC)cc3)sc2c1
• InChI: InChI=1S/C23H27N3O4S/c1-5-30-18-11-12-19-20(15-18)31-23(24-19)26(14-6-13-25(2)3)21(27)16-7-9-17(10-8-16)22(28)29-4/h7-12,15H,5-6,13-14H2,1-4H3
• InChIKey: KKCRFQPOSPUDIQ-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 71.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.55
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(dimethylamino)propyl-(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate?

The IUPAC name of methyl 4-[3-(dimethylamino)propyl-(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate (CID 41347011) is methyl 4-[3-(dimethylamino)propyl-(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate.

What is the SMILES notation for methyl 4-[3-(dimethylamino)propyl-(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate?

The canonical SMILES for methyl 4-[3-(dimethylamino)propyl-(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate is CCOc1ccc2nc(N(CCCN(C)C)C(=O)c3ccc(C(=O)OC)cc3)sc2c1.

What is the InChIKey of methyl 4-[3-(dimethylamino)propyl-(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate?

The InChIKey is KKCRFQPOSPUDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-5-30-18-11-12-19-20(15-18)31-23(24-19)26(14-6-13-25(2)3)21(27)16-7-9-17(10-8-16)22(28)29-4/h7-12,15H,5-6,13-14H2,1-4H3.

What are the key properties of methyl 4-[3-(dimethylamino)propyl-(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate?

methyl 4-[3-(dimethylamino)propyl-(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate has a molecular weight of 441.55 g/mol, XLogP of 4.08, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-(dimethylamino)propyl-(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate is sourced from PubChem (CID 41347011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).