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

C13H8N2O3S — CID 971448

IUPAC4-(1,3-benzothiazol-2-yl)-2-nitrophenol
SMILESO=[N+]([O-])c1cc(-c2nc3ccccc3s2)ccc1O
InChIInChI=1S/C13H8N2O3S/c16-11-6-5-8(7-10(11)15(17)18)13-14-9-3-1-2-4-12(9)19-13/h1-7,16H
InChIKeyLXSUPDDEYFDPFW-UHFFFAOYSA-N
MW272.29 g/mol
LogP3.58
Rot. Bonds2

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

4-(1,3-benzothiazol-2-yl)-2-nitrophenol (PubChem CID 971448) has the molecular formula C13H8N2O3S and a molecular weight of 272.29 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-2-nitrophenol.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-2-nitrophenol
PubChem CID971448
Molecular FormulaC13H8N2O3S
Molecular Weight272.29 g/mol
Exact Mass272.03
IUPAC Name4-(1,3-benzothiazol-2-yl)-2-nitrophenol
SMILESO=[N+]([O-])c1cc(-c2nc3ccccc3s2)ccc1O
InChIInChI=1S/C13H8N2O3S/c16-11-6-5-8(7-10(11)15(17)18)13-14-9-3-1-2-4-12(9)19-13/h1-7,16H
InChIKeyLXSUPDDEYFDPFW-UHFFFAOYSA-N
XLogP3.58
TPSA76.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(1,3-benzothiazol-2-yl)-2-nitrophenol?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-2-nitrophenol (CID 971448) is 4-(1,3-benzothiazol-2-yl)-2-nitrophenol.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-2-nitrophenol?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-2-nitrophenol is O=[N+]([O-])c1cc(-c2nc3ccccc3s2)ccc1O.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-2-nitrophenol?
The InChIKey is LXSUPDDEYFDPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O3S/c16-11-6-5-8(7-10(11)15(17)18)13-14-9-3-1-2-4-12(9)19-13/h1-7,16H.
What are the key properties of 4-(1,3-benzothiazol-2-yl)-2-nitrophenol?
4-(1,3-benzothiazol-2-yl)-2-nitrophenol has a molecular weight of 272.29 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-2-nitrophenol is sourced from PubChem (CID 971448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).