2-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethoxy]benzoic acid

C16H11N3O6S — CID 2554627

IUPAC2-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethoxy]benzoic acid
SMILESO=C(COc1ccccc1C(=O)O)Nc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C16H11N3O6S/c20-14(8-25-12-4-2-1-3-10(12)15(21)22)18-16-17-11-6-5-9(19(23)24)7-13(11)26-16/h1-7H,8H2,(H,21,22)(H,17,18,20)
InChIKeyPIOQCJQBZVXEQP-UHFFFAOYSA-N
MW373.35 g/mol
LogP2.92
Rot. Bonds6

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

2-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethoxy]benzoic acid (PubChem CID 2554627) has the molecular formula C16H11N3O6S and a molecular weight of 373.35 g/mol. Its IUPAC name is 2-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethoxy]benzoic acid
PubChem CID2554627
Molecular FormulaC16H11N3O6S
Molecular Weight373.35 g/mol
Exact Mass373.04
IUPAC Name2-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethoxy]benzoic acid
SMILESO=C(COc1ccccc1C(=O)O)Nc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C16H11N3O6S/c20-14(8-25-12-4-2-1-3-10(12)15(21)22)18-16-17-11-6-5-9(19(23)24)7-13(11)26-16/h1-7H,8H2,(H,21,22)(H,17,18,20)
InChIKeyPIOQCJQBZVXEQP-UHFFFAOYSA-N
XLogP2.92
TPSA131.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.35
LogP ≤ 52.92
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'}

Analyze 2-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethoxy]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethoxy]benzoic acid?
The IUPAC name of 2-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethoxy]benzoic acid (CID 2554627) is 2-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethoxy]benzoic acid.
What is the SMILES notation for 2-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethoxy]benzoic acid?
The canonical SMILES for 2-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethoxy]benzoic acid is O=C(COc1ccccc1C(=O)O)Nc1nc2ccc([N+](=O)[O-])cc2s1.
What is the InChIKey of 2-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethoxy]benzoic acid?
The InChIKey is PIOQCJQBZVXEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O6S/c20-14(8-25-12-4-2-1-3-10(12)15(21)22)18-16-17-11-6-5-9(19(23)24)7-13(11)26-16/h1-7H,8H2,(H,21,22)(H,17,18,20).
What are the key properties of 2-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethoxy]benzoic acid?
2-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethoxy]benzoic acid has a molecular weight of 373.35 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethoxy]benzoic acid is sourced from PubChem (CID 2554627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).