dimethyl-[3-[(4-methyl-1,3-benzothiazol-2-yl)-(thiophene-2-carbonyl)amino]propyl]azanium

C18H22N3OS2+ — CID 7208752

About dimethyl-[3-[(4-methyl-1,3-benzothiazol-2-yl)-(thiophene-2-carbonyl)amino]propyl]azanium

dimethyl-[3-[(4-methyl-1,3-benzothiazol-2-yl)-(thiophene-2-carbonyl)amino]propyl]azanium (PubChem CID 7208752) has the molecular formula C18H22N3OS2+ and a molecular weight of 360.53 g/mol. Its IUPAC name is dimethyl-[3-[(4-methyl-1,3-benzothiazol-2-yl)-(thiophene-2-carbonyl)amino]propyl]azanium.

Molecular Properties

• Compound Name: dimethyl-[3-[(4-methyl-1,3-benzothiazol-2-yl)-(thiophene-2-carbonyl)amino]propyl]azanium
• PubChem CID: 7208752
• Molecular Formula: C18H22N3OS2+
• Molecular Weight: 360.53 g/mol
• Exact Mass: 360.12
• IUPAC Name: dimethyl-[3-[(4-methyl-1,3-benzothiazol-2-yl)-(thiophene-2-carbonyl)amino]propyl]azanium
• SMILES: Cc1cccc2sc(N(CCC[NH+](C)C)C(=O)c3cccs3)nc12
• InChI: InChI=1S/C18H21N3OS2/c1-13-7-4-8-14-16(13)19-18(24-14)21(11-6-10-20(2)3)17(22)15-9-5-12-23-15/h4-5,7-9,12H,6,10-11H2,1-3H3/p+1
• InChIKey: GZTUGRBPGKLOKE-UHFFFAOYSA-O
• XLogP: 2.85
• TPSA: 37.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	360.53
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-[(4-methyl-1,3-benzothiazol-2-yl)-(thiophene-2-carbonyl)amino]propyl]azanium?

The IUPAC name of dimethyl-[3-[(4-methyl-1,3-benzothiazol-2-yl)-(thiophene-2-carbonyl)amino]propyl]azanium (CID 7208752) is dimethyl-[3-[(4-methyl-1,3-benzothiazol-2-yl)-(thiophene-2-carbonyl)amino]propyl]azanium.

What is the SMILES notation for dimethyl-[3-[(4-methyl-1,3-benzothiazol-2-yl)-(thiophene-2-carbonyl)amino]propyl]azanium?

The canonical SMILES for dimethyl-[3-[(4-methyl-1,3-benzothiazol-2-yl)-(thiophene-2-carbonyl)amino]propyl]azanium is Cc1cccc2sc(N(CCC[NH+](C)C)C(=O)c3cccs3)nc12.

What is the InChIKey of dimethyl-[3-[(4-methyl-1,3-benzothiazol-2-yl)-(thiophene-2-carbonyl)amino]propyl]azanium?

The InChIKey is GZTUGRBPGKLOKE-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21N3OS2/c1-13-7-4-8-14-16(13)19-18(24-14)21(11-6-10-20(2)3)17(22)15-9-5-12-23-15/h4-5,7-9,12H,6,10-11H2,1-3H3/p+1.

What are the key properties of dimethyl-[3-[(4-methyl-1,3-benzothiazol-2-yl)-(thiophene-2-carbonyl)amino]propyl]azanium?

dimethyl-[3-[(4-methyl-1,3-benzothiazol-2-yl)-(thiophene-2-carbonyl)amino]propyl]azanium has a molecular weight of 360.53 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl-[3-[(4-methyl-1,3-benzothiazol-2-yl)-(thiophene-2-carbonyl)amino]propyl]azanium is sourced from PubChem (CID 7208752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).