2-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(5-nitrothiophene-2-carbonyl)amino]ethyl-dimethylazanium

C18H21N4O3S2+ — CID 7525079

About 2-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(5-nitrothiophene-2-carbonyl)amino]ethyl-dimethylazanium

2-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(5-nitrothiophene-2-carbonyl)amino]ethyl-dimethylazanium (PubChem CID 7525079) has the molecular formula C18H21N4O3S2+ and a molecular weight of 405.53 g/mol. Its IUPAC name is 2-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(5-nitrothiophene-2-carbonyl)amino]ethyl-dimethylazanium.

Molecular Properties

• Compound Name: 2-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(5-nitrothiophene-2-carbonyl)amino]ethyl-dimethylazanium
• PubChem CID: 7525079
• Molecular Formula: C18H21N4O3S2+
• Molecular Weight: 405.53 g/mol
• Exact Mass: 405.10
• IUPAC Name: 2-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(5-nitrothiophene-2-carbonyl)amino]ethyl-dimethylazanium
• SMILES: Cc1cc2nc(N(CC[NH+](C)C)C(=O)c3ccc([N+](=O)[O-])s3)sc2cc1C
• InChI: InChI=1S/C18H20N4O3S2/c1-11-9-13-15(10-12(11)2)27-18(19-13)21(8-7-20(3)4)17(23)14-5-6-16(26-14)22(24)25/h5-6,9-10H,7-8H2,1-4H3/p+1
• InChIKey: MHVUAIWDGZSODQ-UHFFFAOYSA-O
• XLogP: 2.67
• TPSA: 80.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.53
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(5-nitrothiophene-2-carbonyl)amino]ethyl-dimethylazanium?

The IUPAC name of 2-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(5-nitrothiophene-2-carbonyl)amino]ethyl-dimethylazanium (CID 7525079) is 2-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(5-nitrothiophene-2-carbonyl)amino]ethyl-dimethylazanium.

What is the SMILES notation for 2-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(5-nitrothiophene-2-carbonyl)amino]ethyl-dimethylazanium?

The canonical SMILES for 2-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(5-nitrothiophene-2-carbonyl)amino]ethyl-dimethylazanium is Cc1cc2nc(N(CC[NH+](C)C)C(=O)c3ccc([N+](=O)[O-])s3)sc2cc1C.

What is the InChIKey of 2-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(5-nitrothiophene-2-carbonyl)amino]ethyl-dimethylazanium?

The InChIKey is MHVUAIWDGZSODQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H20N4O3S2/c1-11-9-13-15(10-12(11)2)27-18(19-13)21(8-7-20(3)4)17(23)14-5-6-16(26-14)22(24)25/h5-6,9-10H,7-8H2,1-4H3/p+1.

What are the key properties of 2-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(5-nitrothiophene-2-carbonyl)amino]ethyl-dimethylazanium?

2-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(5-nitrothiophene-2-carbonyl)amino]ethyl-dimethylazanium has a molecular weight of 405.53 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(5-nitrothiophene-2-carbonyl)amino]ethyl-dimethylazanium is sourced from PubChem (CID 7525079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).