(3R)-1-(5-nitro-1,3-benzothiazol-2-yl)pyrrolidin-3-amine

C11H12N4O2S — CID 71643790

IUPAC(3R)-1-(5-nitro-1,3-benzothiazol-2-yl)pyrrolidin-3-amine
SMILESN[C@@H]1CCN(c2nc3cc([N+](=O)[O-])ccc3s2)C1
InChIInChI=1S/C11H12N4O2S/c12-7-3-4-14(6-7)11-13-9-5-8(15(16)17)1-2-10(9)18-11/h1-2,5,7H,3-4,6,12H2/t7-/m1/s1
InChIKeyWPTREYBNDRRNFH-SSDOTTSWSA-N
MW264.31 g/mol
LogP1.74
Rot. Bonds2

About (3R)-1-(5-nitro-1,3-benzothiazol-2-yl)pyrrolidin-3-amine

(3R)-1-(5-nitro-1,3-benzothiazol-2-yl)pyrrolidin-3-amine (PubChem CID 71643790) has the molecular formula C11H12N4O2S and a molecular weight of 264.31 g/mol. Its IUPAC name is (3R)-1-(5-nitro-1,3-benzothiazol-2-yl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3R)-1-(5-nitro-1,3-benzothiazol-2-yl)pyrrolidin-3-amine
PubChem CID71643790
Molecular FormulaC11H12N4O2S
Molecular Weight264.31 g/mol
Exact Mass264.07
IUPAC Name(3R)-1-(5-nitro-1,3-benzothiazol-2-yl)pyrrolidin-3-amine
SMILESN[C@@H]1CCN(c2nc3cc([N+](=O)[O-])ccc3s2)C1
InChIInChI=1S/C11H12N4O2S/c12-7-3-4-14(6-7)11-13-9-5-8(15(16)17)1-2-10(9)18-11/h1-2,5,7H,3-4,6,12H2/t7-/m1/s1
InChIKeyWPTREYBNDRRNFH-SSDOTTSWSA-N
XLogP1.74
TPSA85.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.74
H-Bond Donors ≤ 51
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

1-(5-nitro-1,3-benzothiazol-2-yl)pyrrolidin-3-ol
CID 71649797
1-(5-nitro-1,3-benzothiazol-2-yl)piperidine-4-carboxylic acid
CID 71649618
(2S)-4-(5-nitro-1,3-benzothiazol-2-yl)piperazine-2-carboxylic acid
CID 97169322
1-(1,3-benzothiazol-2-yl)pyrrolidin-3-amine
CID 62068037
[1-(6-nitro-1,3-benzothiazol-2-yl)piperidin-4-yl]methanol
CID 97290130
(3R)-1-(6-nitro-1H-benzimidazol-2-yl)pyrrolidin-3-amine
CID 71643786
2-(2-methylpiperazin-1-yl)-5-nitro-1,3-benzothiazole;hydrochloride
CID 71639524
2-[(3S)-3-aminopyrrolidin-1-yl]-5-nitrobenzonitrile
CID 67060532
1-[5-(2-methyl-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
CID 102793057
2-cyclohexyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 56574082
5-nitro-2-piperidin-4-yl-1,3-benzothiazole
CID 142902771
2-(1,5,3-dithiazocan-3-yl)-6-nitro-1,3-benzothiazole
CID 125483623

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(5-nitro-1,3-benzothiazol-2-yl)pyrrolidin-3-amine?
The IUPAC name of (3R)-1-(5-nitro-1,3-benzothiazol-2-yl)pyrrolidin-3-amine (CID 71643790) is (3R)-1-(5-nitro-1,3-benzothiazol-2-yl)pyrrolidin-3-amine.
What is the SMILES notation for (3R)-1-(5-nitro-1,3-benzothiazol-2-yl)pyrrolidin-3-amine?
The canonical SMILES for (3R)-1-(5-nitro-1,3-benzothiazol-2-yl)pyrrolidin-3-amine is N[C@@H]1CCN(c2nc3cc([N+](=O)[O-])ccc3s2)C1.
What is the InChIKey of (3R)-1-(5-nitro-1,3-benzothiazol-2-yl)pyrrolidin-3-amine?
The InChIKey is WPTREYBNDRRNFH-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H12N4O2S/c12-7-3-4-14(6-7)11-13-9-5-8(15(16)17)1-2-10(9)18-11/h1-2,5,7H,3-4,6,12H2/t7-/m1/s1.
What are the key properties of (3R)-1-(5-nitro-1,3-benzothiazol-2-yl)pyrrolidin-3-amine?
(3R)-1-(5-nitro-1,3-benzothiazol-2-yl)pyrrolidin-3-amine has a molecular weight of 264.31 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(5-nitro-1,3-benzothiazol-2-yl)pyrrolidin-3-amine is sourced from PubChem (CID 71643790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).