2-amino-3-[(7-nitro-2,1,3-benzothiadiazol-4-yl)sulfanyl]propanoic acid

C9H8N4O4S2 — CID 155694610

IUPAC2-amino-3-[(7-nitro-2,1,3-benzothiadiazol-4-yl)sulfanyl]propanoic acid
SMILESNC(CSc1ccc([N+](=O)[O-])c2nsnc12)C(=O)O
InChIInChI=1S/C9H8N4O4S2/c10-4(9(14)15)3-18-6-2-1-5(13(16)17)7-8(6)12-19-11-7/h1-2,4H,3,10H2,(H,14,15)
InChIKeyOKYSXTSVTKWLNK-UHFFFAOYSA-N
MW300.32 g/mol
LogP1.10
Rot. Bonds5

About 2-amino-3-[(7-nitro-2,1,3-benzothiadiazol-4-yl)sulfanyl]propanoic acid

2-amino-3-[(7-nitro-2,1,3-benzothiadiazol-4-yl)sulfanyl]propanoic acid (PubChem CID 155694610) has the molecular formula C9H8N4O4S2 and a molecular weight of 300.32 g/mol. Its IUPAC name is 2-amino-3-[(7-nitro-2,1,3-benzothiadiazol-4-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[(7-nitro-2,1,3-benzothiadiazol-4-yl)sulfanyl]propanoic acid
PubChem CID155694610
Molecular FormulaC9H8N4O4S2
Molecular Weight300.32 g/mol
Exact Mass300.00
IUPAC Name2-amino-3-[(7-nitro-2,1,3-benzothiadiazol-4-yl)sulfanyl]propanoic acid
SMILESNC(CSc1ccc([N+](=O)[O-])c2nsnc12)C(=O)O
InChIInChI=1S/C9H8N4O4S2/c10-4(9(14)15)3-18-6-2-1-5(13(16)17)7-8(6)12-19-11-7/h1-2,4H,3,10H2,(H,14,15)
InChIKeyOKYSXTSVTKWLNK-UHFFFAOYSA-N
XLogP1.10
TPSA132.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-amino-3-[(7-nitro-2,1,3-benzothiadiazol-4-yl)selanyl]propanoic acid
CID 155694597
(2S)-2-amino-3-(2-nitrophenyl)sulfanylpropanoic acid
CID 13375100
ethyl 2-nitro-2-(4-nitro-2,1,3-benzothiadiazol-7-yl)acetate
CID 22016136
7-ethyl-4-nitro-2,1,3-benzothiadiazole
CID 12998507
2-amino-3-[(4-nitro-2,1,3-benzoselenadiazol-7-yl)amino]propanoic acid
CID 155694543
4-(4-methoxyphenyl)sulfanyl-7-nitro-2,1,3-benzothiadiazole
CID 155694575
(2S)-2-amino-3-[2-(2-nitrophenyl)sulfanylphenyl]propanoic acid
CID 91873682
(2R)-2-amino-3-(4-hydroxy-2-nitrophenyl)propanoic acid
CID 134160007
2-amino-3-(7-methylsulfanyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473744
3-(5-nitroquinolin-8-yl)sulfanylpropane-1,2-diol
CID 79683275
2-methyl-3-(8-nitroisoquinolin-5-yl)sulfanylpropanoic acid
CID 64914144
2-amino-3-(7-fluoro-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473693

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(7-nitro-2,1,3-benzothiadiazol-4-yl)sulfanyl]propanoic acid?
The IUPAC name of 2-amino-3-[(7-nitro-2,1,3-benzothiadiazol-4-yl)sulfanyl]propanoic acid (CID 155694610) is 2-amino-3-[(7-nitro-2,1,3-benzothiadiazol-4-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[(7-nitro-2,1,3-benzothiadiazol-4-yl)sulfanyl]propanoic acid?
The canonical SMILES for 2-amino-3-[(7-nitro-2,1,3-benzothiadiazol-4-yl)sulfanyl]propanoic acid is NC(CSc1ccc([N+](=O)[O-])c2nsnc12)C(=O)O.
What is the InChIKey of 2-amino-3-[(7-nitro-2,1,3-benzothiadiazol-4-yl)sulfanyl]propanoic acid?
The InChIKey is OKYSXTSVTKWLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O4S2/c10-4(9(14)15)3-18-6-2-1-5(13(16)17)7-8(6)12-19-11-7/h1-2,4H,3,10H2,(H,14,15).
What are the key properties of 2-amino-3-[(7-nitro-2,1,3-benzothiadiazol-4-yl)sulfanyl]propanoic acid?
2-amino-3-[(7-nitro-2,1,3-benzothiadiazol-4-yl)sulfanyl]propanoic acid has a molecular weight of 300.32 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(7-nitro-2,1,3-benzothiadiazol-4-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 155694610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).