2-[3-(4-nitrophenoxy)phenyl]-1,3-benzothiazole

C19H12N2O3S — CID 9319908

IUPAC2-[3-(4-nitrophenoxy)phenyl]-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc(Oc2cccc(-c3nc4ccccc4s3)c2)cc1
InChIInChI=1S/C19H12N2O3S/c22-21(23)14-8-10-15(11-9-14)24-16-5-3-4-13(12-16)19-20-17-6-1-2-7-18(17)25-19/h1-12H
InChIKeyWKSVIXVTJSQCOE-UHFFFAOYSA-N
MW348.38 g/mol
LogP5.66
Rot. Bonds4

About 2-[3-(4-nitrophenoxy)phenyl]-1,3-benzothiazole

2-[3-(4-nitrophenoxy)phenyl]-1,3-benzothiazole (PubChem CID 9319908) has the molecular formula C19H12N2O3S and a molecular weight of 348.38 g/mol. Its IUPAC name is 2-[3-(4-nitrophenoxy)phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-(4-nitrophenoxy)phenyl]-1,3-benzothiazole
PubChem CID9319908
Molecular FormulaC19H12N2O3S
Molecular Weight348.38 g/mol
Exact Mass348.06
IUPAC Name2-[3-(4-nitrophenoxy)phenyl]-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc(Oc2cccc(-c3nc4ccccc4s3)c2)cc1
InChIInChI=1S/C19H12N2O3S/c22-21(23)14-8-10-15(11-9-14)24-16-5-3-4-13(12-16)19-20-17-6-1-2-7-18(17)25-19/h1-12H
InChIKeyWKSVIXVTJSQCOE-UHFFFAOYSA-N
XLogP5.66
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.38
LogP ≤ 55.66
H-Bond Donors ≤ 50
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 2-[3-(4-nitrophenoxy)phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[3-(4-nitrophenoxy)phenyl]-1,3-benzothiazole (CID 9319908) is 2-[3-(4-nitrophenoxy)phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3-(4-nitrophenoxy)phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[3-(4-nitrophenoxy)phenyl]-1,3-benzothiazole is O=[N+]([O-])c1ccc(Oc2cccc(-c3nc4ccccc4s3)c2)cc1.
What is the InChIKey of 2-[3-(4-nitrophenoxy)phenyl]-1,3-benzothiazole?
The InChIKey is WKSVIXVTJSQCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N2O3S/c22-21(23)14-8-10-15(11-9-14)24-16-5-3-4-13(12-16)19-20-17-6-1-2-7-18(17)25-19/h1-12H.
What are the key properties of 2-[3-(4-nitrophenoxy)phenyl]-1,3-benzothiazole?
2-[3-(4-nitrophenoxy)phenyl]-1,3-benzothiazole has a molecular weight of 348.38 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-nitrophenoxy)phenyl]-1,3-benzothiazole is sourced from PubChem (CID 9319908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).