4-(4-methoxyphenyl)sulfanyl-7-nitro-2,1,3-benzothiadiazole

C13H9N3O3S2 — CID 155694575

IUPAC4-(4-methoxyphenyl)sulfanyl-7-nitro-2,1,3-benzothiadiazole
SMILESCOc1ccc(Sc2ccc([N+](=O)[O-])c3nsnc23)cc1
InChIInChI=1S/C13H9N3O3S2/c1-19-8-2-4-9(5-3-8)20-11-7-6-10(16(17)18)12-13(11)15-21-14-12/h2-7H,1H3
InChIKeyLFSRBABQCGHASS-UHFFFAOYSA-N
MW319.37 g/mol
LogP3.76
Rot. Bonds4

About 4-(4-methoxyphenyl)sulfanyl-7-nitro-2,1,3-benzothiadiazole

4-(4-methoxyphenyl)sulfanyl-7-nitro-2,1,3-benzothiadiazole (PubChem CID 155694575) has the molecular formula C13H9N3O3S2 and a molecular weight of 319.37 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)sulfanyl-7-nitro-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-(4-methoxyphenyl)sulfanyl-7-nitro-2,1,3-benzothiadiazole
PubChem CID155694575
Molecular FormulaC13H9N3O3S2
Molecular Weight319.37 g/mol
Exact Mass319.01
IUPAC Name4-(4-methoxyphenyl)sulfanyl-7-nitro-2,1,3-benzothiadiazole
SMILESCOc1ccc(Sc2ccc([N+](=O)[O-])c3nsnc23)cc1
InChIInChI=1S/C13H9N3O3S2/c1-19-8-2-4-9(5-3-8)20-11-7-6-10(16(17)18)12-13(11)15-21-14-12/h2-7H,1H3
InChIKeyLFSRBABQCGHASS-UHFFFAOYSA-N
XLogP3.76
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

1-(4-methoxyphenyl)sulfanyl-4-methylsulfonyl-2-nitrobenzene
CID 9172407
4-ethyl-1-(4-methoxyphenyl)sulfanyl-2-nitrobenzene
CID 91879140
1-(4-chlorophenyl)sulfanyl-4-methoxy-2-nitrobenzene
CID 91875623
4-(2,3-dihydro-1,4-benzodioxin-5-ylsulfanyl)-7-(4-methoxyphenyl)sulfanyl-2,1,3-benzothiadiazole
CID 71187388
2-bromo-4-(4-methoxyphenyl)sulfanyl-1-nitrobenzene
CID 91878897
2-methoxy-1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene
CID 91878907
2-bromo-1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene
CID 91878905
2-(4-methoxyphenyl)sulfanyl-3-nitropyridine
CID 10563412
N,N-diethyl-4-(4-methoxyphenyl)sulfanyl-3-nitrobenzenesulfonamide
CID 9172416
4-(4-methoxyphenyl)sulfanyl-2-nitrophenol
CID 91879724
2-[2-(4-methoxyphenyl)sulfanyl-5-nitrophenyl]acetic acid
CID 91878908
7-ethyl-4-nitro-2,1,3-benzothiadiazole
CID 12998507

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)sulfanyl-7-nitro-2,1,3-benzothiadiazole?
The IUPAC name of 4-(4-methoxyphenyl)sulfanyl-7-nitro-2,1,3-benzothiadiazole (CID 155694575) is 4-(4-methoxyphenyl)sulfanyl-7-nitro-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-(4-methoxyphenyl)sulfanyl-7-nitro-2,1,3-benzothiadiazole?
The canonical SMILES for 4-(4-methoxyphenyl)sulfanyl-7-nitro-2,1,3-benzothiadiazole is COc1ccc(Sc2ccc([N+](=O)[O-])c3nsnc23)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)sulfanyl-7-nitro-2,1,3-benzothiadiazole?
The InChIKey is LFSRBABQCGHASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O3S2/c1-19-8-2-4-9(5-3-8)20-11-7-6-10(16(17)18)12-13(11)15-21-14-12/h2-7H,1H3.
What are the key properties of 4-(4-methoxyphenyl)sulfanyl-7-nitro-2,1,3-benzothiadiazole?
4-(4-methoxyphenyl)sulfanyl-7-nitro-2,1,3-benzothiadiazole has a molecular weight of 319.37 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)sulfanyl-7-nitro-2,1,3-benzothiadiazole is sourced from PubChem (CID 155694575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).