5-(4-chlorophenyl)sulfanyl-4-nitro-2,1,3-benzothiadiazole

C12H6ClN3O2S2 — CID 2821541

IUPAC5-(4-chlorophenyl)sulfanyl-4-nitro-2,1,3-benzothiadiazole
SMILESO=[N+]([O-])c1c(Sc2ccc(Cl)cc2)ccc2nsnc12
InChIInChI=1S/C12H6ClN3O2S2/c13-7-1-3-8(4-2-7)19-10-6-5-9-11(15-20-14-9)12(10)16(17)18/h1-6H
InChIKeyWERXUKHHNJYRLU-UHFFFAOYSA-N
MW323.79 g/mol
LogP4.40
Rot. Bonds3

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

5-(4-chlorophenyl)sulfanyl-4-nitro-2,1,3-benzothiadiazole (PubChem CID 2821541) has the molecular formula C12H6ClN3O2S2 and a molecular weight of 323.79 g/mol. Its IUPAC name is 5-(4-chlorophenyl)sulfanyl-4-nitro-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name5-(4-chlorophenyl)sulfanyl-4-nitro-2,1,3-benzothiadiazole
PubChem CID2821541
Molecular FormulaC12H6ClN3O2S2
Molecular Weight323.79 g/mol
Exact Mass322.96
IUPAC Name5-(4-chlorophenyl)sulfanyl-4-nitro-2,1,3-benzothiadiazole
SMILESO=[N+]([O-])c1c(Sc2ccc(Cl)cc2)ccc2nsnc12
InChIInChI=1S/C12H6ClN3O2S2/c13-7-1-3-8(4-2-7)19-10-6-5-9-11(15-20-14-9)12(10)16(17)18/h1-6H
InChIKeyWERXUKHHNJYRLU-UHFFFAOYSA-N
XLogP4.40
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.79
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(4-chlorophenyl)sulfanyl-4-nitro-2,1,3-benzothiadiazole?
The IUPAC name of 5-(4-chlorophenyl)sulfanyl-4-nitro-2,1,3-benzothiadiazole (CID 2821541) is 5-(4-chlorophenyl)sulfanyl-4-nitro-2,1,3-benzothiadiazole.
What is the SMILES notation for 5-(4-chlorophenyl)sulfanyl-4-nitro-2,1,3-benzothiadiazole?
The canonical SMILES for 5-(4-chlorophenyl)sulfanyl-4-nitro-2,1,3-benzothiadiazole is O=[N+]([O-])c1c(Sc2ccc(Cl)cc2)ccc2nsnc12.
What is the InChIKey of 5-(4-chlorophenyl)sulfanyl-4-nitro-2,1,3-benzothiadiazole?
The InChIKey is WERXUKHHNJYRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClN3O2S2/c13-7-1-3-8(4-2-7)19-10-6-5-9-11(15-20-14-9)12(10)16(17)18/h1-6H.
What are the key properties of 5-(4-chlorophenyl)sulfanyl-4-nitro-2,1,3-benzothiadiazole?
5-(4-chlorophenyl)sulfanyl-4-nitro-2,1,3-benzothiadiazole has a molecular weight of 323.79 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)sulfanyl-4-nitro-2,1,3-benzothiadiazole is sourced from PubChem (CID 2821541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).