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

C11H11N3O3S — CID 71649797

IUPAC1-(5-nitro-1,3-benzothiazol-2-yl)pyrrolidin-3-ol
SMILESO=[N+]([O-])c1ccc2sc(N3CCC(O)C3)nc2c1
InChIInChI=1S/C11H11N3O3S/c15-8-3-4-13(6-8)11-12-9-5-7(14(16)17)1-2-10(9)18-11/h1-2,5,8,15H,3-4,6H2
InChIKeyUKZGVQVXYGPVKG-UHFFFAOYSA-N
MW265.29 g/mol
LogP1.78
Rot. Bonds2

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

1-(5-nitro-1,3-benzothiazol-2-yl)pyrrolidin-3-ol (PubChem CID 71649797) has the molecular formula C11H11N3O3S and a molecular weight of 265.29 g/mol. Its IUPAC name is 1-(5-nitro-1,3-benzothiazol-2-yl)pyrrolidin-3-ol.

Molecular Properties

Compound Name1-(5-nitro-1,3-benzothiazol-2-yl)pyrrolidin-3-ol
PubChem CID71649797
Molecular FormulaC11H11N3O3S
Molecular Weight265.29 g/mol
Exact Mass265.05
IUPAC Name1-(5-nitro-1,3-benzothiazol-2-yl)pyrrolidin-3-ol
SMILESO=[N+]([O-])c1ccc2sc(N3CCC(O)C3)nc2c1
InChIInChI=1S/C11H11N3O3S/c15-8-3-4-13(6-8)11-12-9-5-7(14(16)17)1-2-10(9)18-11/h1-2,5,8,15H,3-4,6H2
InChIKeyUKZGVQVXYGPVKG-UHFFFAOYSA-N
XLogP1.78
TPSA79.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 51.78
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

(3R)-1-(5-nitro-1,3-benzothiazol-2-yl)pyrrolidin-3-amine
CID 71643790
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-(6-nitro-1,3-benzothiazol-2-yl)piperidin-4-yl]methanol
CID 97290130
1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-ol
CID 154580774
(3R)-1-(2-methyl-4-nitrophenyl)pyrrolidin-3-ol
CID 58851852
1-(3-nitrophenyl)pyrrolidin-3-ol
CID 62917312
2-(2-methylpiperazin-1-yl)-5-nitro-1,3-benzothiazole;hydrochloride
CID 71639524
1-(2,6-difluoro-4-nitrophenyl)pyrrolidin-3-ol
CID 58296081
(3R)-1-(2,6-dichloro-4-nitrophenyl)pyrrolidin-3-ol
CID 103952620
(3S)-1-(6-nitroquinolin-2-yl)piperidin-3-ol
CID 107225336
2-cyclohexyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 56574082

Frequently Asked Questions

What is the IUPAC name of 1-(5-nitro-1,3-benzothiazol-2-yl)pyrrolidin-3-ol?
The IUPAC name of 1-(5-nitro-1,3-benzothiazol-2-yl)pyrrolidin-3-ol (CID 71649797) is 1-(5-nitro-1,3-benzothiazol-2-yl)pyrrolidin-3-ol.
What is the SMILES notation for 1-(5-nitro-1,3-benzothiazol-2-yl)pyrrolidin-3-ol?
The canonical SMILES for 1-(5-nitro-1,3-benzothiazol-2-yl)pyrrolidin-3-ol is O=[N+]([O-])c1ccc2sc(N3CCC(O)C3)nc2c1.
What is the InChIKey of 1-(5-nitro-1,3-benzothiazol-2-yl)pyrrolidin-3-ol?
The InChIKey is UKZGVQVXYGPVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3S/c15-8-3-4-13(6-8)11-12-9-5-7(14(16)17)1-2-10(9)18-11/h1-2,5,8,15H,3-4,6H2.
What are the key properties of 1-(5-nitro-1,3-benzothiazol-2-yl)pyrrolidin-3-ol?
1-(5-nitro-1,3-benzothiazol-2-yl)pyrrolidin-3-ol has a molecular weight of 265.29 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-nitro-1,3-benzothiazol-2-yl)pyrrolidin-3-ol is sourced from PubChem (CID 71649797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).