3-(4-chlorophenyl)-5-nitro-1,2-benzothiazole

C13H7ClN2O2S — CID 12614602

IUPAC3-(4-chlorophenyl)-5-nitro-1,2-benzothiazole
SMILESO=[N+]([O-])c1ccc2snc(-c3ccc(Cl)cc3)c2c1
InChIInChI=1S/C13H7ClN2O2S/c14-9-3-1-8(2-4-9)13-11-7-10(16(17)18)5-6-12(11)19-15-13/h1-7H
InChIKeyWXDDWGPOKCHRAV-UHFFFAOYSA-N
MW290.73 g/mol
LogP4.52
Rot. Bonds2

About 3-(4-chlorophenyl)-5-nitro-1,2-benzothiazole

3-(4-chlorophenyl)-5-nitro-1,2-benzothiazole (PubChem CID 12614602) has the molecular formula C13H7ClN2O2S and a molecular weight of 290.73 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-nitro-1,2-benzothiazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-nitro-1,2-benzothiazole
PubChem CID12614602
Molecular FormulaC13H7ClN2O2S
Molecular Weight290.73 g/mol
Exact Mass289.99
IUPAC Name3-(4-chlorophenyl)-5-nitro-1,2-benzothiazole
SMILESO=[N+]([O-])c1ccc2snc(-c3ccc(Cl)cc3)c2c1
InChIInChI=1S/C13H7ClN2O2S/c14-9-3-1-8(2-4-9)13-11-7-10(16(17)18)5-6-12(11)19-15-13/h1-7H
InChIKeyWXDDWGPOKCHRAV-UHFFFAOYSA-N
XLogP4.52
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.73
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-(4-chlorophenyl)-5-nitro-1,2-benzothiazole?
The IUPAC name of 3-(4-chlorophenyl)-5-nitro-1,2-benzothiazole (CID 12614602) is 3-(4-chlorophenyl)-5-nitro-1,2-benzothiazole.
What is the SMILES notation for 3-(4-chlorophenyl)-5-nitro-1,2-benzothiazole?
The canonical SMILES for 3-(4-chlorophenyl)-5-nitro-1,2-benzothiazole is O=[N+]([O-])c1ccc2snc(-c3ccc(Cl)cc3)c2c1.
What is the InChIKey of 3-(4-chlorophenyl)-5-nitro-1,2-benzothiazole?
The InChIKey is WXDDWGPOKCHRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClN2O2S/c14-9-3-1-8(2-4-9)13-11-7-10(16(17)18)5-6-12(11)19-15-13/h1-7H.
What are the key properties of 3-(4-chlorophenyl)-5-nitro-1,2-benzothiazole?
3-(4-chlorophenyl)-5-nitro-1,2-benzothiazole has a molecular weight of 290.73 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-nitro-1,2-benzothiazole is sourced from PubChem (CID 12614602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).