2-(4-aminophenyl)-1,3-benzothiazole-6-carboxylic acid

C14H10N2O2S — CID 3665766

IUPAC2-(4-aminophenyl)-1,3-benzothiazole-6-carboxylic acid
SMILESNc1ccc(-c2nc3ccc(C(=O)O)cc3s2)cc1
InChIInChI=1S/C14H10N2O2S/c15-10-4-1-8(2-5-10)13-16-11-6-3-9(14(17)18)7-12(11)19-13/h1-7H,15H2,(H,17,18)
InChIKeyLTPKGLBZIVLTAJ-UHFFFAOYSA-N
MW270.31 g/mol
LogP3.24
Rot. Bonds2

About 2-(4-aminophenyl)-1,3-benzothiazole-6-carboxylic acid

2-(4-aminophenyl)-1,3-benzothiazole-6-carboxylic acid (PubChem CID 3665766) has the molecular formula C14H10N2O2S and a molecular weight of 270.31 g/mol. Its IUPAC name is 2-(4-aminophenyl)-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(4-aminophenyl)-1,3-benzothiazole-6-carboxylic acid
PubChem CID3665766
Molecular FormulaC14H10N2O2S
Molecular Weight270.31 g/mol
Exact Mass270.05
IUPAC Name2-(4-aminophenyl)-1,3-benzothiazole-6-carboxylic acid
SMILESNc1ccc(-c2nc3ccc(C(=O)O)cc3s2)cc1
InChIInChI=1S/C14H10N2O2S/c15-10-4-1-8(2-5-10)13-16-11-6-3-9(14(17)18)7-12(11)19-13/h1-7H,15H2,(H,17,18)
InChIKeyLTPKGLBZIVLTAJ-UHFFFAOYSA-N
XLogP3.24
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-aminophenyl)-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-(4-aminophenyl)-1,3-benzothiazole-6-carboxylic acid (CID 3665766) is 2-(4-aminophenyl)-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-(4-aminophenyl)-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-(4-aminophenyl)-1,3-benzothiazole-6-carboxylic acid is Nc1ccc(-c2nc3ccc(C(=O)O)cc3s2)cc1.
What is the InChIKey of 2-(4-aminophenyl)-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is LTPKGLBZIVLTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O2S/c15-10-4-1-8(2-5-10)13-16-11-6-3-9(14(17)18)7-12(11)19-13/h1-7H,15H2,(H,17,18).
What are the key properties of 2-(4-aminophenyl)-1,3-benzothiazole-6-carboxylic acid?
2-(4-aminophenyl)-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 270.31 g/mol, XLogP of 3.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 3665766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).