3-(6-chloro-2-pyridinyl)-6-nitro-2H-1,3-benzothiazole

C12H8ClN3O2S — CID 87379332

IUPAC3-(6-chloro-2-pyridinyl)-6-nitro-2H-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc2c(c1)SCN2c1cccc(Cl)n1
InChIInChI=1S/C12H8ClN3O2S/c13-11-2-1-3-12(14-11)15-7-19-10-6-8(16(17)18)4-5-9(10)15/h1-6H,7H2
InChIKeyBPYHKYPDVKQERR-UHFFFAOYSA-N
MW293.74 g/mol
LogP3.84
Rot. Bonds2

About 3-(6-chloro-2-pyridinyl)-6-nitro-2H-1,3-benzothiazole

3-(6-chloro-2-pyridinyl)-6-nitro-2H-1,3-benzothiazole (PubChem CID 87379332) has the molecular formula C12H8ClN3O2S and a molecular weight of 293.74 g/mol. Its IUPAC name is 3-(6-chloro-2-pyridinyl)-6-nitro-2H-1,3-benzothiazole.

Molecular Properties

Compound Name3-(6-chloro-2-pyridinyl)-6-nitro-2H-1,3-benzothiazole
PubChem CID87379332
Molecular FormulaC12H8ClN3O2S
Molecular Weight293.74 g/mol
Exact Mass293.00
IUPAC Name3-(6-chloro-2-pyridinyl)-6-nitro-2H-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc2c(c1)SCN2c1cccc(Cl)n1
InChIInChI=1S/C12H8ClN3O2S/c13-11-2-1-3-12(14-11)15-7-19-10-6-8(16(17)18)4-5-9(10)15/h1-6H,7H2
InChIKeyBPYHKYPDVKQERR-UHFFFAOYSA-N
XLogP3.84
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.74
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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 3-(6-chloro-2-pyridinyl)-6-nitro-2H-1,3-benzothiazole?
The IUPAC name of 3-(6-chloro-2-pyridinyl)-6-nitro-2H-1,3-benzothiazole (CID 87379332) is 3-(6-chloro-2-pyridinyl)-6-nitro-2H-1,3-benzothiazole.
What is the SMILES notation for 3-(6-chloro-2-pyridinyl)-6-nitro-2H-1,3-benzothiazole?
The canonical SMILES for 3-(6-chloro-2-pyridinyl)-6-nitro-2H-1,3-benzothiazole is O=[N+]([O-])c1ccc2c(c1)SCN2c1cccc(Cl)n1.
What is the InChIKey of 3-(6-chloro-2-pyridinyl)-6-nitro-2H-1,3-benzothiazole?
The InChIKey is BPYHKYPDVKQERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3O2S/c13-11-2-1-3-12(14-11)15-7-19-10-6-8(16(17)18)4-5-9(10)15/h1-6H,7H2.
What are the key properties of 3-(6-chloro-2-pyridinyl)-6-nitro-2H-1,3-benzothiazole?
3-(6-chloro-2-pyridinyl)-6-nitro-2H-1,3-benzothiazole has a molecular weight of 293.74 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-2-pyridinyl)-6-nitro-2H-1,3-benzothiazole is sourced from PubChem (CID 87379332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).