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

C21H24N3OS+ — CID 9032990

IUPAC2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(2,3-dimethylphenyl)acetamide
SMILESCc1cccc(NC(=O)C[NH+]2CCC[C@@H]2c2nc3ccccc3s2)c1C
InChIInChI=1S/C21H23N3OS/c1-14-7-5-9-16(15(14)2)22-20(25)13-24-12-6-10-18(24)21-23-17-8-3-4-11-19(17)26-21/h3-5,7-9,11,18H,6,10,12-13H2,1-2H3,(H,22,25)/p+1/t18-/m1/s1
InChIKeyPVSWTWMZDNNPRD-GOSISDBHSA-O
MW366.51 g/mol
LogP3.27
Rot. Bonds4

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

2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(2,3-dimethylphenyl)acetamide (PubChem CID 9032990) has the molecular formula C21H24N3OS+ and a molecular weight of 366.51 g/mol. Its IUPAC name is 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(2,3-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(2,3-dimethylphenyl)acetamide
PubChem CID9032990
Molecular FormulaC21H24N3OS+
Molecular Weight366.51 g/mol
Exact Mass366.16
IUPAC Name2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(2,3-dimethylphenyl)acetamide
SMILESCc1cccc(NC(=O)C[NH+]2CCC[C@@H]2c2nc3ccccc3s2)c1C
InChIInChI=1S/C21H23N3OS/c1-14-7-5-9-16(15(14)2)22-20(25)13-24-12-6-10-18(24)21-23-17-8-3-4-11-19(17)26-21/h3-5,7-9,11,18H,6,10,12-13H2,1-2H3,(H,22,25)/p+1/t18-/m1/s1
InChIKeyPVSWTWMZDNNPRD-GOSISDBHSA-O
XLogP3.27
TPSA46.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(2-methylphenyl)acetamide
CID 9033137
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-[(2,3-dimethylphenyl)carbamoyl]acetamide
CID 9438857
ethyl 2-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]benzoate
CID 9033747
ethyl 2-[[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]benzoate
CID 9033755
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 9033000
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2-chlorophenyl)acetamide
CID 9135029
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(2,6-difluorophenyl)acetamide
CID 9033241
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(2,4-difluorophenyl)acetamide
CID 9033203
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-phenylacetamide
CID 9134917
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2-fluoro-4-methylphenyl)acetamide
CID 9135435
N-(4-acetylphenyl)-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]acetamide
CID 9033739
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2-chloro-3-pyridinyl)acetamide
CID 9135415

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(2,3-dimethylphenyl)acetamide?
The IUPAC name of 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(2,3-dimethylphenyl)acetamide (CID 9032990) is 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(2,3-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(2,3-dimethylphenyl)acetamide?
The canonical SMILES for 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(2,3-dimethylphenyl)acetamide is Cc1cccc(NC(=O)C[NH+]2CCC[C@@H]2c2nc3ccccc3s2)c1C.
What is the InChIKey of 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(2,3-dimethylphenyl)acetamide?
The InChIKey is PVSWTWMZDNNPRD-GOSISDBHSA-O. The full InChI is InChI=1S/C21H23N3OS/c1-14-7-5-9-16(15(14)2)22-20(25)13-24-12-6-10-18(24)21-23-17-8-3-4-11-19(17)26-21/h3-5,7-9,11,18H,6,10,12-13H2,1-2H3,(H,22,25)/p+1/t18-/m1/s1.
What are the key properties of 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(2,3-dimethylphenyl)acetamide?
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(2,3-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-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(2,3-dimethylphenyl)acetamide is sourced from PubChem (CID 9032990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).