2-[(4-aminobenzoyl)amino]-1,3-benzothiazole-6-carboxylic acid

C15H11N3O3S — CID 3589340

IUPAC2-[(4-aminobenzoyl)amino]-1,3-benzothiazole-6-carboxylic acid
SMILESNc1ccc(C(=O)Nc2nc3ccc(C(=O)O)cc3s2)cc1
InChIInChI=1S/C15H11N3O3S/c16-10-4-1-8(2-5-10)13(19)18-15-17-11-6-3-9(14(20)21)7-12(11)22-15/h1-7H,16H2,(H,20,21)(H,17,18,19)
InChIKeyXDSIWTHGONQBHK-UHFFFAOYSA-N
MW313.34 g/mol
LogP2.83
Rot. Bonds3

About 2-[(4-aminobenzoyl)amino]-1,3-benzothiazole-6-carboxylic acid

2-[(4-aminobenzoyl)amino]-1,3-benzothiazole-6-carboxylic acid (PubChem CID 3589340) has the molecular formula C15H11N3O3S and a molecular weight of 313.34 g/mol. Its IUPAC name is 2-[(4-aminobenzoyl)amino]-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[(4-aminobenzoyl)amino]-1,3-benzothiazole-6-carboxylic acid
PubChem CID3589340
Molecular FormulaC15H11N3O3S
Molecular Weight313.34 g/mol
Exact Mass313.05
IUPAC Name2-[(4-aminobenzoyl)amino]-1,3-benzothiazole-6-carboxylic acid
SMILESNc1ccc(C(=O)Nc2nc3ccc(C(=O)O)cc3s2)cc1
InChIInChI=1S/C15H11N3O3S/c16-10-4-1-8(2-5-10)13(19)18-15-17-11-6-3-9(14(20)21)7-12(11)22-15/h1-7H,16H2,(H,20,21)(H,17,18,19)
InChIKeyXDSIWTHGONQBHK-UHFFFAOYSA-N
XLogP2.83
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminobenzoyl)amino]-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-[(4-aminobenzoyl)amino]-1,3-benzothiazole-6-carboxylic acid (CID 3589340) is 2-[(4-aminobenzoyl)amino]-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-[(4-aminobenzoyl)amino]-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-[(4-aminobenzoyl)amino]-1,3-benzothiazole-6-carboxylic acid is Nc1ccc(C(=O)Nc2nc3ccc(C(=O)O)cc3s2)cc1.
What is the InChIKey of 2-[(4-aminobenzoyl)amino]-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is XDSIWTHGONQBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O3S/c16-10-4-1-8(2-5-10)13(19)18-15-17-11-6-3-9(14(20)21)7-12(11)22-15/h1-7H,16H2,(H,20,21)(H,17,18,19).
What are the key properties of 2-[(4-aminobenzoyl)amino]-1,3-benzothiazole-6-carboxylic acid?
2-[(4-aminobenzoyl)amino]-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 313.34 g/mol, XLogP of 2.83, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminobenzoyl)amino]-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 3589340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).