2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide

C20H21N4O4S+ — CID 9033883

IUPAC2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
SMILESCOc1ccc(NC(=O)C[NH+]2CCC[C@@H]2c2nc3ccccc3s2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H20N4O4S/c1-28-13-8-9-14(17(11-13)24(26)27)21-19(25)12-23-10-4-6-16(23)20-22-15-5-2-3-7-18(15)29-20/h2-3,5,7-9,11,16H,4,6,10,12H2,1H3,(H,21,25)/p+1/t16-/m1/s1
InChIKeyCNVATFYCIKHEMA-MRXNPFEDSA-O
MW413.48 g/mol
LogP2.57
Rot. Bonds6

About 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide

2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide (PubChem CID 9033883) has the molecular formula C20H21N4O4S+ and a molecular weight of 413.48 g/mol. Its IUPAC name is 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
PubChem CID9033883
Molecular FormulaC20H21N4O4S+
Molecular Weight413.48 g/mol
Exact Mass413.13
IUPAC Name2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
SMILESCOc1ccc(NC(=O)C[NH+]2CCC[C@@H]2c2nc3ccccc3s2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H20N4O4S/c1-28-13-8-9-14(17(11-13)24(26)27)21-19(25)12-23-10-4-6-16(23)20-22-15-5-2-3-7-18(15)29-20/h2-3,5,7-9,11,16H,4,6,10,12H2,1H3,(H,21,25)/p+1/t16-/m1/s1
InChIKeyCNVATFYCIKHEMA-MRXNPFEDSA-O
XLogP2.57
TPSA98.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(3-methoxyphenyl)acetamide
CID 9134996
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 9033812
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-(2,4-difluorophenyl)acetamide
CID 9033203
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 9032990
2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 11931197
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2-fluoro-4-methylphenyl)acetamide
CID 9135435
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
N-(4-chloro-2-nitrophenyl)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8853813
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(5-chloro-2-cyanophenyl)acetamide
CID 9033159
methyl 4-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]benzoate
CID 9135184

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide?
The IUPAC name of 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide (CID 9033883) is 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide?
The canonical SMILES for 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide is COc1ccc(NC(=O)C[NH+]2CCC[C@@H]2c2nc3ccccc3s2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide?
The InChIKey is CNVATFYCIKHEMA-MRXNPFEDSA-O. The full InChI is InChI=1S/C20H20N4O4S/c1-28-13-8-9-14(17(11-13)24(26)27)21-19(25)12-23-10-4-6-16(23)20-22-15-5-2-3-7-18(15)29-20/h2-3,5,7-9,11,16H,4,6,10,12H2,1H3,(H,21,25)/p+1/t16-/m1/s1.
What are the key properties of 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide?
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide has a molecular weight of 413.48 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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-(4-methoxy-2-nitrophenyl)acetamide is sourced from PubChem (CID 9033883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).