3-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(2,5-dimethylbenzoyl)amino]propyl-dimethylazanium

C23H30N3O3S+ — CID 7512934

About 3-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(2,5-dimethylbenzoyl)amino]propyl-dimethylazanium

3-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(2,5-dimethylbenzoyl)amino]propyl-dimethylazanium (PubChem CID 7512934) has the molecular formula C23H30N3O3S+ and a molecular weight of 428.58 g/mol. Its IUPAC name is 3-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(2,5-dimethylbenzoyl)amino]propyl-dimethylazanium.

Molecular Properties

• Compound Name: 3-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(2,5-dimethylbenzoyl)amino]propyl-dimethylazanium
• PubChem CID: 7512934
• Molecular Formula: C23H30N3O3S+
• Molecular Weight: 428.58 g/mol
• Exact Mass: 428.20
• IUPAC Name: 3-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(2,5-dimethylbenzoyl)amino]propyl-dimethylazanium
• SMILES: COc1ccc(OC)c2sc(N(CCC[NH+](C)C)C(=O)c3cc(C)ccc3C)nc12
• InChI: InChI=1S/C23H29N3O3S/c1-15-8-9-16(2)17(14-15)22(27)26(13-7-12-25(3)4)23-24-20-18(28-5)10-11-19(29-6)21(20)30-23/h8-11,14H,7,12-13H2,1-6H3/p+1
• InChIKey: RUWGVBPLOGNALU-UHFFFAOYSA-O
• XLogP: 3.11
• TPSA: 56.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.58
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(2,5-dimethylbenzoyl)amino]propyl-dimethylazanium?

The IUPAC name of 3-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(2,5-dimethylbenzoyl)amino]propyl-dimethylazanium (CID 7512934) is 3-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(2,5-dimethylbenzoyl)amino]propyl-dimethylazanium.

What is the SMILES notation for 3-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(2,5-dimethylbenzoyl)amino]propyl-dimethylazanium?

The canonical SMILES for 3-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(2,5-dimethylbenzoyl)amino]propyl-dimethylazanium is COc1ccc(OC)c2sc(N(CCC[NH+](C)C)C(=O)c3cc(C)ccc3C)nc12.

What is the InChIKey of 3-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(2,5-dimethylbenzoyl)amino]propyl-dimethylazanium?

The InChIKey is RUWGVBPLOGNALU-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H29N3O3S/c1-15-8-9-16(2)17(14-15)22(27)26(13-7-12-25(3)4)23-24-20-18(28-5)10-11-19(29-6)21(20)30-23/h8-11,14H,7,12-13H2,1-6H3/p+1.

What are the key properties of 3-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(2,5-dimethylbenzoyl)amino]propyl-dimethylazanium?

3-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(2,5-dimethylbenzoyl)amino]propyl-dimethylazanium has a molecular weight of 428.58 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(2,5-dimethylbenzoyl)amino]propyl-dimethylazanium is sourced from PubChem (CID 7512934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).