4-(1,2-benzothiazol-3-yl)-2-nitroaniline

C13H9N3O2S — CID 19786930

IUPAC4-(1,2-benzothiazol-3-yl)-2-nitroaniline
SMILESNc1ccc(-c2nsc3ccccc23)cc1[N+](=O)[O-]
InChIInChI=1S/C13H9N3O2S/c14-10-6-5-8(7-11(10)16(17)18)13-9-3-1-2-4-12(9)19-15-13/h1-7H,14H2
InChIKeyRCFYSAPZIRHOAA-UHFFFAOYSA-N
MW271.30 g/mol
LogP3.45
Rot. Bonds2

About 4-(1,2-benzothiazol-3-yl)-2-nitroaniline

4-(1,2-benzothiazol-3-yl)-2-nitroaniline (PubChem CID 19786930) has the molecular formula C13H9N3O2S and a molecular weight of 271.30 g/mol. Its IUPAC name is 4-(1,2-benzothiazol-3-yl)-2-nitroaniline.

Molecular Properties

Compound Name4-(1,2-benzothiazol-3-yl)-2-nitroaniline
PubChem CID19786930
Molecular FormulaC13H9N3O2S
Molecular Weight271.30 g/mol
Exact Mass271.04
IUPAC Name4-(1,2-benzothiazol-3-yl)-2-nitroaniline
SMILESNc1ccc(-c2nsc3ccccc23)cc1[N+](=O)[O-]
InChIInChI=1S/C13H9N3O2S/c14-10-6-5-8(7-11(10)16(17)18)13-9-3-1-2-4-12(9)19-15-13/h1-7H,14H2
InChIKeyRCFYSAPZIRHOAA-UHFFFAOYSA-N
XLogP3.45
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,2-benzothiazol-3-yl)-2-nitroaniline?
The IUPAC name of 4-(1,2-benzothiazol-3-yl)-2-nitroaniline (CID 19786930) is 4-(1,2-benzothiazol-3-yl)-2-nitroaniline.
What is the SMILES notation for 4-(1,2-benzothiazol-3-yl)-2-nitroaniline?
The canonical SMILES for 4-(1,2-benzothiazol-3-yl)-2-nitroaniline is Nc1ccc(-c2nsc3ccccc23)cc1[N+](=O)[O-].
What is the InChIKey of 4-(1,2-benzothiazol-3-yl)-2-nitroaniline?
The InChIKey is RCFYSAPZIRHOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O2S/c14-10-6-5-8(7-11(10)16(17)18)13-9-3-1-2-4-12(9)19-15-13/h1-7H,14H2.
What are the key properties of 4-(1,2-benzothiazol-3-yl)-2-nitroaniline?
4-(1,2-benzothiazol-3-yl)-2-nitroaniline has a molecular weight of 271.30 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2-benzothiazol-3-yl)-2-nitroaniline is sourced from PubChem (CID 19786930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).