1-(5-nitro-1,3-benzothiazol-2-yl)piperidine-4-carboxylic acid

C13H13N3O4S — CID 71649618

IUPAC1-(5-nitro-1,3-benzothiazol-2-yl)piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2nc3cc([N+](=O)[O-])ccc3s2)CC1
InChIInChI=1S/C13H13N3O4S/c17-12(18)8-3-5-15(6-4-8)13-14-10-7-9(16(19)20)1-2-11(10)21-13/h1-2,7-8H,3-6H2,(H,17,18)
InChIKeyUNTKDQBIOSTVRH-UHFFFAOYSA-N
MW307.33 g/mol
LogP2.51
Rot. Bonds3

About 1-(5-nitro-1,3-benzothiazol-2-yl)piperidine-4-carboxylic acid

1-(5-nitro-1,3-benzothiazol-2-yl)piperidine-4-carboxylic acid (PubChem CID 71649618) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is 1-(5-nitro-1,3-benzothiazol-2-yl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(5-nitro-1,3-benzothiazol-2-yl)piperidine-4-carboxylic acid
PubChem CID71649618
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Name1-(5-nitro-1,3-benzothiazol-2-yl)piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2nc3cc([N+](=O)[O-])ccc3s2)CC1
InChIInChI=1S/C13H13N3O4S/c17-12(18)8-3-5-15(6-4-8)13-14-10-7-9(16(19)20)1-2-11(10)21-13/h1-2,7-8H,3-6H2,(H,17,18)
InChIKeyUNTKDQBIOSTVRH-UHFFFAOYSA-N
XLogP2.51
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 52.51
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
(3R)-1-(5-nitro-1,3-benzothiazol-2-yl)pyrrolidin-3-amine
CID 71643790
(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
2-cyclohexyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 56574082
1-(2-fluoro-4-nitrophenyl)piperidine-4-carboxylic acid
CID 19624566
[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitro-1-benzothiophen-2-yl)methanone
CID 16874770
2-(2-methylpiperazin-1-yl)-5-nitro-1,3-benzothiazole;hydrochloride
CID 71639524
1-(2-carbamoyl-4-nitrophenyl)piperidine-4-carboxylic acid
CID 24701679
2-[4-(3-nitrophenyl)piperazin-1-yl]-1,3-benzothiazole
CID 71891864
1-(6-amino-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 63231156
[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-phenylquinolin-4-yl)methanone
CID 41115721

Frequently Asked Questions

What is the IUPAC name of 1-(5-nitro-1,3-benzothiazol-2-yl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(5-nitro-1,3-benzothiazol-2-yl)piperidine-4-carboxylic acid (CID 71649618) is 1-(5-nitro-1,3-benzothiazol-2-yl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(5-nitro-1,3-benzothiazol-2-yl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(5-nitro-1,3-benzothiazol-2-yl)piperidine-4-carboxylic acid is O=C(O)C1CCN(c2nc3cc([N+](=O)[O-])ccc3s2)CC1.
What is the InChIKey of 1-(5-nitro-1,3-benzothiazol-2-yl)piperidine-4-carboxylic acid?
The InChIKey is UNTKDQBIOSTVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S/c17-12(18)8-3-5-15(6-4-8)13-14-10-7-9(16(19)20)1-2-11(10)21-13/h1-2,7-8H,3-6H2,(H,17,18).
What are the key properties of 1-(5-nitro-1,3-benzothiazol-2-yl)piperidine-4-carboxylic acid?
1-(5-nitro-1,3-benzothiazol-2-yl)piperidine-4-carboxylic acid has a molecular weight of 307.33 g/mol, XLogP of 2.51, 3 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)piperidine-4-carboxylic acid is sourced from PubChem (CID 71649618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).