2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(3,4-dimethylphenyl)acetamide

C21H24N3OS+ — CID 9033000

About 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(3,4-dimethylphenyl)acetamide

2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(3,4-dimethylphenyl)acetamide (PubChem CID 9033000) has the molecular formula C21H24N3OS+ and a molecular weight of 366.51 g/mol. Its IUPAC name is 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(3,4-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(3,4-dimethylphenyl)acetamide
• PubChem CID: 9033000
• Molecular Formula: C21H24N3OS+
• Molecular Weight: 366.51 g/mol
• Exact Mass: 366.16
• IUPAC Name: 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(3,4-dimethylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)C[NH+]2CCC[C@H]2c2nc3ccccc3s2)cc1C
• InChI: InChI=1S/C21H23N3OS/c1-14-9-10-16(12-15(14)2)22-20(25)13-24-11-5-7-18(24)21-23-17-6-3-4-8-19(17)26-21/h3-4,6,8-10,12,18H,5,7,11,13H2,1-2H3,(H,22,25)/p+1/t18-/m0/s1
• InChIKey: FZNIZDSBMJMSSS-SFHVURJKSA-O
• XLogP: 3.27
• TPSA: 46.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.51
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(3,4-dimethylphenyl)acetamide?

The IUPAC name of 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(3,4-dimethylphenyl)acetamide (CID 9033000) is 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(3,4-dimethylphenyl)acetamide.

What is the SMILES notation for 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(3,4-dimethylphenyl)acetamide?

The canonical SMILES for 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(3,4-dimethylphenyl)acetamide is Cc1ccc(NC(=O)C[NH+]2CCC[C@H]2c2nc3ccccc3s2)cc1C.

What is the InChIKey of 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(3,4-dimethylphenyl)acetamide?

The InChIKey is FZNIZDSBMJMSSS-SFHVURJKSA-O. The full InChI is InChI=1S/C21H23N3OS/c1-14-9-10-16(12-15(14)2)22-20(25)13-24-11-5-7-18(24)21-23-17-6-3-4-8-19(17)26-21/h3-4,6,8-10,12,18H,5,7,11,13H2,1-2H3,(H,22,25)/p+1/t18-/m0/s1.

What are the key properties of 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(3,4-dimethylphenyl)acetamide?

2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(3,4-dimethylphenyl)acetamide has a molecular weight of 366.51 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 9033000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).