1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]azanium

C22H28N4OS+2 — CID 8803846

About 1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]azanium

1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]azanium (PubChem CID 8803846) has the molecular formula C22H28N4OS+2 and a molecular weight of 396.56 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]azanium.

Molecular Properties

• Compound Name: 1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]azanium
• PubChem CID: 8803846
• Molecular Formula: C22H28N4OS+2
• Molecular Weight: 396.56 g/mol
• Exact Mass: 396.20
• IUPAC Name: 1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]azanium
• SMILES: C[NH+](CC(=O)Nc1ccc(C[NH+]2CCCC2)cc1)Cc1nc2ccccc2s1
• InChI: InChI=1S/C22H26N4OS/c1-25(16-22-24-19-6-2-3-7-20(19)28-22)15-21(27)23-18-10-8-17(9-11-18)14-26-12-4-5-13-26/h2-3,6-11H,4-5,12-16H2,1H3,(H,23,27)/p+2
• InChIKey: RXLMWJSDJVVGIO-UHFFFAOYSA-P
• XLogP: 1.13
• TPSA: 50.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.56
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]azanium?

The IUPAC name of 1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]azanium (CID 8803846) is 1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]azanium.

What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]azanium?

The canonical SMILES for 1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]azanium is C[NH+](CC(=O)Nc1ccc(C[NH+]2CCCC2)cc1)Cc1nc2ccccc2s1.

What is the InChIKey of 1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]azanium?

The InChIKey is RXLMWJSDJVVGIO-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H26N4OS/c1-25(16-22-24-19-6-2-3-7-20(19)28-22)15-21(27)23-18-10-8-17(9-11-18)14-26-12-4-5-13-26/h2-3,6-11H,4-5,12-16H2,1H3,(H,23,27)/p+2.

What are the key properties of 1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]azanium?

1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]azanium has a molecular weight of 396.56 g/mol, XLogP of 1.13, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]azanium is sourced from PubChem (CID 8803846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).