2-(4-amino-3-nitrophenyl)-1,3-benzothiazol-6-ol

C13H9N3O3S — CID 102106626

IUPAC2-(4-amino-3-nitrophenyl)-1,3-benzothiazol-6-ol
SMILESNc1ccc(-c2nc3ccc(O)cc3s2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H9N3O3S/c14-9-3-1-7(5-11(9)16(18)19)13-15-10-4-2-8(17)6-12(10)20-13/h1-6,17H,14H2
InChIKeyAILSLSVNVFTDCM-UHFFFAOYSA-N
MW287.30 g/mol
LogP3.16
Rot. Bonds2

About 2-(4-amino-3-nitrophenyl)-1,3-benzothiazol-6-ol

2-(4-amino-3-nitrophenyl)-1,3-benzothiazol-6-ol (PubChem CID 102106626) has the molecular formula C13H9N3O3S and a molecular weight of 287.30 g/mol. Its IUPAC name is 2-(4-amino-3-nitrophenyl)-1,3-benzothiazol-6-ol.

Molecular Properties

Compound Name2-(4-amino-3-nitrophenyl)-1,3-benzothiazol-6-ol
PubChem CID102106626
Molecular FormulaC13H9N3O3S
Molecular Weight287.30 g/mol
Exact Mass287.04
IUPAC Name2-(4-amino-3-nitrophenyl)-1,3-benzothiazol-6-ol
SMILESNc1ccc(-c2nc3ccc(O)cc3s2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H9N3O3S/c14-9-3-1-7(5-11(9)16(18)19)13-15-10-4-2-8(17)6-12(10)20-13/h1-6,17H,14H2
InChIKeyAILSLSVNVFTDCM-UHFFFAOYSA-N
XLogP3.16
TPSA102.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-(4-amino-3-nitrophenyl)-1,3-benzothiazol-6-ol?
The IUPAC name of 2-(4-amino-3-nitrophenyl)-1,3-benzothiazol-6-ol (CID 102106626) is 2-(4-amino-3-nitrophenyl)-1,3-benzothiazol-6-ol.
What is the SMILES notation for 2-(4-amino-3-nitrophenyl)-1,3-benzothiazol-6-ol?
The canonical SMILES for 2-(4-amino-3-nitrophenyl)-1,3-benzothiazol-6-ol is Nc1ccc(-c2nc3ccc(O)cc3s2)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-amino-3-nitrophenyl)-1,3-benzothiazol-6-ol?
The InChIKey is AILSLSVNVFTDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O3S/c14-9-3-1-7(5-11(9)16(18)19)13-15-10-4-2-8(17)6-12(10)20-13/h1-6,17H,14H2.
What are the key properties of 2-(4-amino-3-nitrophenyl)-1,3-benzothiazol-6-ol?
2-(4-amino-3-nitrophenyl)-1,3-benzothiazol-6-ol has a molecular weight of 287.30 g/mol, XLogP of 3.16, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3-nitrophenyl)-1,3-benzothiazol-6-ol is sourced from PubChem (CID 102106626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).