5-(2-chloro-4-nitrophenoxy)-1,2-benzothiazole

C13H7ClN2O3S — CID 13269400

IUPAC5-(2-chloro-4-nitrophenoxy)-1,2-benzothiazole
SMILESO=[N+]([O-])c1ccc(Oc2ccc3sncc3c2)c(Cl)c1
InChIInChI=1S/C13H7ClN2O3S/c14-11-6-9(16(17)18)1-3-12(11)19-10-2-4-13-8(5-10)7-15-20-13/h1-7H
InChIKeyORRLOFFDQGAFSV-UHFFFAOYSA-N
MW306.73 g/mol
LogP4.65
Rot. Bonds3

About 5-(2-chloro-4-nitrophenoxy)-1,2-benzothiazole

5-(2-chloro-4-nitrophenoxy)-1,2-benzothiazole (PubChem CID 13269400) has the molecular formula C13H7ClN2O3S and a molecular weight of 306.73 g/mol. Its IUPAC name is 5-(2-chloro-4-nitrophenoxy)-1,2-benzothiazole.

Molecular Properties

Compound Name5-(2-chloro-4-nitrophenoxy)-1,2-benzothiazole
PubChem CID13269400
Molecular FormulaC13H7ClN2O3S
Molecular Weight306.73 g/mol
Exact Mass305.99
IUPAC Name5-(2-chloro-4-nitrophenoxy)-1,2-benzothiazole
SMILESO=[N+]([O-])c1ccc(Oc2ccc3sncc3c2)c(Cl)c1
InChIInChI=1S/C13H7ClN2O3S/c14-11-6-9(16(17)18)1-3-12(11)19-10-2-4-13-8(5-10)7-15-20-13/h1-7H
InChIKeyORRLOFFDQGAFSV-UHFFFAOYSA-N
XLogP4.65
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.73
LogP ≤ 54.65
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 5-(2-chloro-4-nitrophenoxy)-1,2-benzothiazole?
The IUPAC name of 5-(2-chloro-4-nitrophenoxy)-1,2-benzothiazole (CID 13269400) is 5-(2-chloro-4-nitrophenoxy)-1,2-benzothiazole.
What is the SMILES notation for 5-(2-chloro-4-nitrophenoxy)-1,2-benzothiazole?
The canonical SMILES for 5-(2-chloro-4-nitrophenoxy)-1,2-benzothiazole is O=[N+]([O-])c1ccc(Oc2ccc3sncc3c2)c(Cl)c1.
What is the InChIKey of 5-(2-chloro-4-nitrophenoxy)-1,2-benzothiazole?
The InChIKey is ORRLOFFDQGAFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClN2O3S/c14-11-6-9(16(17)18)1-3-12(11)19-10-2-4-13-8(5-10)7-15-20-13/h1-7H.
What are the key properties of 5-(2-chloro-4-nitrophenoxy)-1,2-benzothiazole?
5-(2-chloro-4-nitrophenoxy)-1,2-benzothiazole has a molecular weight of 306.73 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-4-nitrophenoxy)-1,2-benzothiazole is sourced from PubChem (CID 13269400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).