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

C12H12N4O4S — CID 97169322

IUPAC(2S)-4-(5-nitro-1,3-benzothiazol-2-yl)piperazine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CN(c2nc3cc([N+](=O)[O-])ccc3s2)CCN1
InChIInChI=1S/C12H12N4O4S/c17-11(18)9-6-15(4-3-13-9)12-14-8-5-7(16(19)20)1-2-10(8)21-12/h1-2,5,9,13H,3-4,6H2,(H,17,18)/t9-/m0/s1
InChIKeyKWALAJVAFFVSTD-VIFPVBQESA-N
MW308.32 g/mol
LogP1.07
Rot. Bonds3

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

(2S)-4-(5-nitro-1,3-benzothiazol-2-yl)piperazine-2-carboxylic acid (PubChem CID 97169322) has the molecular formula C12H12N4O4S and a molecular weight of 308.32 g/mol. Its IUPAC name is (2S)-4-(5-nitro-1,3-benzothiazol-2-yl)piperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-(5-nitro-1,3-benzothiazol-2-yl)piperazine-2-carboxylic acid
PubChem CID97169322
Molecular FormulaC12H12N4O4S
Molecular Weight308.32 g/mol
Exact Mass308.06
IUPAC Name(2S)-4-(5-nitro-1,3-benzothiazol-2-yl)piperazine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CN(c2nc3cc([N+](=O)[O-])ccc3s2)CCN1
InChIInChI=1S/C12H12N4O4S/c17-11(18)9-6-15(4-3-13-9)12-14-8-5-7(16(19)20)1-2-10(8)21-12/h1-2,5,9,13H,3-4,6H2,(H,17,18)/t9-/m0/s1
InChIKeyKWALAJVAFFVSTD-VIFPVBQESA-N
XLogP1.07
TPSA108.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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
(3R)-1-(5-nitro-1,3-benzothiazol-2-yl)pyrrolidin-3-amine
CID 71643790
4-(6-nitroquinoxalin-2-yl)piperazine-2-carboxylic acid
CID 71649706
2-(2-methylpiperazin-1-yl)-5-nitro-1,3-benzothiazole;hydrochloride
CID 71639524
[1-(6-nitro-1,3-benzothiazol-2-yl)piperidin-4-yl]methanol
CID 97290130
5-nitro-2-piperidin-4-yl-1,3-benzothiazole
CID 142902771
[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitro-1-benzothiophen-2-yl)methanone
CID 16874770
[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-phenylquinolin-4-yl)methanone
CID 41115721
4-(1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide
CID 56883812
2-[(3S)-3-methylpiperazin-1-yl]-1,3-benzothiazole
CID 94450634
(2-iodophenyl)-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41115763

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(5-nitro-1,3-benzothiazol-2-yl)piperazine-2-carboxylic acid?
The IUPAC name of (2S)-4-(5-nitro-1,3-benzothiazol-2-yl)piperazine-2-carboxylic acid (CID 97169322) is (2S)-4-(5-nitro-1,3-benzothiazol-2-yl)piperazine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-(5-nitro-1,3-benzothiazol-2-yl)piperazine-2-carboxylic acid?
The canonical SMILES for (2S)-4-(5-nitro-1,3-benzothiazol-2-yl)piperazine-2-carboxylic acid is O=C(O)[C@@H]1CN(c2nc3cc([N+](=O)[O-])ccc3s2)CCN1.
What is the InChIKey of (2S)-4-(5-nitro-1,3-benzothiazol-2-yl)piperazine-2-carboxylic acid?
The InChIKey is KWALAJVAFFVSTD-VIFPVBQESA-N. The full InChI is InChI=1S/C12H12N4O4S/c17-11(18)9-6-15(4-3-13-9)12-14-8-5-7(16(19)20)1-2-10(8)21-12/h1-2,5,9,13H,3-4,6H2,(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-4-(5-nitro-1,3-benzothiazol-2-yl)piperazine-2-carboxylic acid?
(2S)-4-(5-nitro-1,3-benzothiazol-2-yl)piperazine-2-carboxylic acid has a molecular weight of 308.32 g/mol, XLogP of 1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(5-nitro-1,3-benzothiazol-2-yl)piperazine-2-carboxylic acid is sourced from PubChem (CID 97169322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).