3-[2-carboxyethyl-(6-nitro-1,3-benzothiazol-2-yl)amino]propanoic acid

C13H13N3O6S — CID 2852708

IUPAC3-[2-carboxyethyl-(6-nitro-1,3-benzothiazol-2-yl)amino]propanoic acid
SMILESO=C(O)CCN(CCC(=O)O)c1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C13H13N3O6S/c17-11(18)3-5-15(6-4-12(19)20)13-14-9-2-1-8(16(21)22)7-10(9)23-13/h1-2,7H,3-6H2,(H,17,18)(H,19,20)
InChIKeyWXDDHKPJCLVUES-UHFFFAOYSA-N
MW339.33 g/mol
LogP1.96
Rot. Bonds8

About 3-[2-carboxyethyl-(6-nitro-1,3-benzothiazol-2-yl)amino]propanoic acid

3-[2-carboxyethyl-(6-nitro-1,3-benzothiazol-2-yl)amino]propanoic acid (PubChem CID 2852708) has the molecular formula C13H13N3O6S and a molecular weight of 339.33 g/mol. Its IUPAC name is 3-[2-carboxyethyl-(6-nitro-1,3-benzothiazol-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[2-carboxyethyl-(6-nitro-1,3-benzothiazol-2-yl)amino]propanoic acid
PubChem CID2852708
Molecular FormulaC13H13N3O6S
Molecular Weight339.33 g/mol
Exact Mass339.05
IUPAC Name3-[2-carboxyethyl-(6-nitro-1,3-benzothiazol-2-yl)amino]propanoic acid
SMILESO=C(O)CCN(CCC(=O)O)c1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C13H13N3O6S/c17-11(18)3-5-15(6-4-12(19)20)13-14-9-2-1-8(16(21)22)7-10(9)23-13/h1-2,7H,3-6H2,(H,17,18)(H,19,20)
InChIKeyWXDDHKPJCLVUES-UHFFFAOYSA-N
XLogP1.96
TPSA133.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 51.96
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

N,N-bis(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-amine
CID 142441569
4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]butanoic acid
CID 5177275
3-[N-methyl-4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]anilino]propanoic acid
CID 59611981
N-(6-nitro-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 694783
N-(6-nitro-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide
CID 3636961
5-bromo-N-(6-nitro-1,3-benzothiazol-2-yl)pentanamide
CID 107908064
sodium 6-nitro-1,3-benzothiazole-2-carboxylate
CID 141165139
N-[3-(dimethylamino)propyl]-N-(6-nitro-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide
CID 41085406
N-(6-nitro-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide
CID 2433919
6-[ethyl-[4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]naphthalen-1-yl]amino]hexanoic acid
CID 59611959
3-[N-(2-carboxyethyl)-2-methyl-5-nitroanilino]propanoic acid
CID 82319419
6-nitro-N-(4-nitrophenyl)-1,3-benzothiazol-2-amine
CID 4233082

Frequently Asked Questions

What is the IUPAC name of 3-[2-carboxyethyl-(6-nitro-1,3-benzothiazol-2-yl)amino]propanoic acid?
The IUPAC name of 3-[2-carboxyethyl-(6-nitro-1,3-benzothiazol-2-yl)amino]propanoic acid (CID 2852708) is 3-[2-carboxyethyl-(6-nitro-1,3-benzothiazol-2-yl)amino]propanoic acid.
What is the SMILES notation for 3-[2-carboxyethyl-(6-nitro-1,3-benzothiazol-2-yl)amino]propanoic acid?
The canonical SMILES for 3-[2-carboxyethyl-(6-nitro-1,3-benzothiazol-2-yl)amino]propanoic acid is O=C(O)CCN(CCC(=O)O)c1nc2ccc([N+](=O)[O-])cc2s1.
What is the InChIKey of 3-[2-carboxyethyl-(6-nitro-1,3-benzothiazol-2-yl)amino]propanoic acid?
The InChIKey is WXDDHKPJCLVUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O6S/c17-11(18)3-5-15(6-4-12(19)20)13-14-9-2-1-8(16(21)22)7-10(9)23-13/h1-2,7H,3-6H2,(H,17,18)(H,19,20).
What are the key properties of 3-[2-carboxyethyl-(6-nitro-1,3-benzothiazol-2-yl)amino]propanoic acid?
3-[2-carboxyethyl-(6-nitro-1,3-benzothiazol-2-yl)amino]propanoic acid has a molecular weight of 339.33 g/mol, XLogP of 1.96, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-carboxyethyl-(6-nitro-1,3-benzothiazol-2-yl)amino]propanoic acid is sourced from PubChem (CID 2852708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).