2-ethylsulfanyl-5-(8-nitroisoquinolin-5-yl)sulfanyl-1,3,4-thiadiazole

C13H10N4O2S3 — CID 51194232

IUPAC2-ethylsulfanyl-5-(8-nitroisoquinolin-5-yl)sulfanyl-1,3,4-thiadiazole
SMILESCCSc1nnc(Sc2ccc([N+](=O)[O-])c3cnccc23)s1
InChIInChI=1S/C13H10N4O2S3/c1-2-20-12-15-16-13(22-12)21-11-4-3-10(17(18)19)9-7-14-6-5-8(9)11/h3-7H,2H2,1H3
InChIKeyGZDXGLHAPPKOIS-UHFFFAOYSA-N
MW350.45 g/mol
LogP4.26
Rot. Bonds5

About 2-ethylsulfanyl-5-(8-nitroisoquinolin-5-yl)sulfanyl-1,3,4-thiadiazole

2-ethylsulfanyl-5-(8-nitroisoquinolin-5-yl)sulfanyl-1,3,4-thiadiazole (PubChem CID 51194232) has the molecular formula C13H10N4O2S3 and a molecular weight of 350.45 g/mol. Its IUPAC name is 2-ethylsulfanyl-5-(8-nitroisoquinolin-5-yl)sulfanyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-ethylsulfanyl-5-(8-nitroisoquinolin-5-yl)sulfanyl-1,3,4-thiadiazole
PubChem CID51194232
Molecular FormulaC13H10N4O2S3
Molecular Weight350.45 g/mol
Exact Mass350.00
IUPAC Name2-ethylsulfanyl-5-(8-nitroisoquinolin-5-yl)sulfanyl-1,3,4-thiadiazole
SMILESCCSc1nnc(Sc2ccc([N+](=O)[O-])c3cnccc23)s1
InChIInChI=1S/C13H10N4O2S3/c1-2-20-12-15-16-13(22-12)21-11-4-3-10(17(18)19)9-7-14-6-5-8(9)11/h3-7H,2H2,1H3
InChIKeyGZDXGLHAPPKOIS-UHFFFAOYSA-N
XLogP4.26
TPSA81.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

8-nitro-5-phenylsulfanylisoquinoline
CID 55346671
3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-4-nitrobenzonitrile
CID 133478355
2-methyl-3-(8-nitroisoquinolin-5-yl)sulfanylpropanoic acid
CID 64914144
3-(8-nitroisoquinolin-5-yl)sulfanylpropanoic acid
CID 43386295
propan-2-yl 2-(8-nitroisoquinolin-5-yl)sulfanylacetate
CID 133353880
[4-methyl-5-(8-nitroisoquinolin-5-yl)sulfanyl-1,2,4-triazol-3-yl]methanol
CID 133385438
N-[4-(8-nitroisoquinolin-5-yl)sulfanylphenyl]acetamide
CID 51160095
3-(5-nitroisoquinolin-8-yl)sulfanylpropan-1-ol
CID 103141974
N-(2-ethylbutyl)-8-nitroisoquinolin-5-amine
CID 115613221
5-(2-bromopropyl)-8-nitroisoquinoline
CID 63202876
2-(furan-2-yl)-5-(8-nitroisoquinolin-5-yl)sulfanyl-1,3,4-oxadiazole
CID 18194828
5-(2-bromopentan-3-yl)-8-nitroisoquinoline
CID 55163389

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-5-(8-nitroisoquinolin-5-yl)sulfanyl-1,3,4-thiadiazole?
The IUPAC name of 2-ethylsulfanyl-5-(8-nitroisoquinolin-5-yl)sulfanyl-1,3,4-thiadiazole (CID 51194232) is 2-ethylsulfanyl-5-(8-nitroisoquinolin-5-yl)sulfanyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-ethylsulfanyl-5-(8-nitroisoquinolin-5-yl)sulfanyl-1,3,4-thiadiazole?
The canonical SMILES for 2-ethylsulfanyl-5-(8-nitroisoquinolin-5-yl)sulfanyl-1,3,4-thiadiazole is CCSc1nnc(Sc2ccc([N+](=O)[O-])c3cnccc23)s1.
What is the InChIKey of 2-ethylsulfanyl-5-(8-nitroisoquinolin-5-yl)sulfanyl-1,3,4-thiadiazole?
The InChIKey is GZDXGLHAPPKOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O2S3/c1-2-20-12-15-16-13(22-12)21-11-4-3-10(17(18)19)9-7-14-6-5-8(9)11/h3-7H,2H2,1H3.
What are the key properties of 2-ethylsulfanyl-5-(8-nitroisoquinolin-5-yl)sulfanyl-1,3,4-thiadiazole?
2-ethylsulfanyl-5-(8-nitroisoquinolin-5-yl)sulfanyl-1,3,4-thiadiazole has a molecular weight of 350.45 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-5-(8-nitroisoquinolin-5-yl)sulfanyl-1,3,4-thiadiazole is sourced from PubChem (CID 51194232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).