5-(4-nitrophenyl)sulfanyl-2,1,3-benzothiadiazole

C12H7N3O2S2 — CID 166441499

IUPAC5-(4-nitrophenyl)sulfanyl-2,1,3-benzothiadiazole
SMILESO=[N+]([O-])c1ccc(Sc2ccc3nsnc3c2)cc1
InChIInChI=1S/C12H7N3O2S2/c16-15(17)8-1-3-9(4-2-8)18-10-5-6-11-12(7-10)14-19-13-11/h1-7H
InChIKeyCLKSCKVKCBQXSH-UHFFFAOYSA-N
MW289.34 g/mol
LogP3.75
Rot. Bonds3

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

5-(4-nitrophenyl)sulfanyl-2,1,3-benzothiadiazole (PubChem CID 166441499) has the molecular formula C12H7N3O2S2 and a molecular weight of 289.34 g/mol. Its IUPAC name is 5-(4-nitrophenyl)sulfanyl-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name5-(4-nitrophenyl)sulfanyl-2,1,3-benzothiadiazole
PubChem CID166441499
Molecular FormulaC12H7N3O2S2
Molecular Weight289.34 g/mol
Exact Mass289.00
IUPAC Name5-(4-nitrophenyl)sulfanyl-2,1,3-benzothiadiazole
SMILESO=[N+]([O-])c1ccc(Sc2ccc3nsnc3c2)cc1
InChIInChI=1S/C12H7N3O2S2/c16-15(17)8-1-3-9(4-2-8)18-10-5-6-11-12(7-10)14-19-13-11/h1-7H
InChIKeyCLKSCKVKCBQXSH-UHFFFAOYSA-N
XLogP3.75
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 53.75
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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Related Compounds

N-[2-(methylsulfanyl)phenyl]-2,1,3-benzoxadiazole-4-sulfonamide
CID 6468224
7-Nitro-4-(phenylthio)benzofurazan
CID 27815
4-Tert-butylsulfanyl-7-nitro-2,1,3-benzoxadiazole
CID 118724286
Cyto5B11
CID 2821541
Cyto5H11
CID 2821626
7-Nitro-4-(4-nitrophenyl)sulfanyl-2,1,3-benzoxadiazole
CID 22706669
3-[(7-Nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]aniline
CID 72190461
4-Nitro-5-phenylsulfanyl-2,1,3-benzoxadiazole
CID 71575342
5-(3-Fluorophenyl)sulfanyl-4-nitro-2,1,3-benzoxadiazole
CID 71575343
5-(4-Fluorophenyl)sulfanyl-2,1,3-benzothiadiazole
CID 158170091
4-[(7-Nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]aniline
CID 129166439
N-(methyl-oxo-phenyl-lambda6-sulfanylidene)-2,1,3-benzoxadiazole-4-sulfonamide
CID 2821522

Frequently Asked Questions

What is the IUPAC name of 5-(4-nitrophenyl)sulfanyl-2,1,3-benzothiadiazole?
The IUPAC name of 5-(4-nitrophenyl)sulfanyl-2,1,3-benzothiadiazole (CID 166441499) is 5-(4-nitrophenyl)sulfanyl-2,1,3-benzothiadiazole.
What is the SMILES notation for 5-(4-nitrophenyl)sulfanyl-2,1,3-benzothiadiazole?
The canonical SMILES for 5-(4-nitrophenyl)sulfanyl-2,1,3-benzothiadiazole is O=[N+]([O-])c1ccc(Sc2ccc3nsnc3c2)cc1.
What is the InChIKey of 5-(4-nitrophenyl)sulfanyl-2,1,3-benzothiadiazole?
The InChIKey is CLKSCKVKCBQXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N3O2S2/c16-15(17)8-1-3-9(4-2-8)18-10-5-6-11-12(7-10)14-19-13-11/h1-7H.
What are the key properties of 5-(4-nitrophenyl)sulfanyl-2,1,3-benzothiadiazole?
5-(4-nitrophenyl)sulfanyl-2,1,3-benzothiadiazole has a molecular weight of 289.34 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-nitrophenyl)sulfanyl-2,1,3-benzothiadiazole is sourced from PubChem (CID 166441499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).