2-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazole

C10H6N6O5S2 — CID 25058671

IUPAC2-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazole
SMILESCn1cnc([N+](=O)[O-])c1Sc1nnc(-c2ccc([N+](=O)[O-])o2)s1
InChIInChI=1S/C10H6N6O5S2/c1-14-4-11-7(16(19)20)9(14)23-10-13-12-8(22-10)5-2-3-6(21-5)15(17)18/h2-4H,1H3
InChIKeyJBNCDQHBQJURMV-UHFFFAOYSA-N
MW354.33 g/mol
LogP2.50
Rot. Bonds5

About 2-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazole

2-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazole (PubChem CID 25058671) has the molecular formula C10H6N6O5S2 and a molecular weight of 354.33 g/mol. Its IUPAC name is 2-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazole
PubChem CID25058671
Molecular FormulaC10H6N6O5S2
Molecular Weight354.33 g/mol
Exact Mass353.98
IUPAC Name2-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazole
SMILESCn1cnc([N+](=O)[O-])c1Sc1nnc(-c2ccc([N+](=O)[O-])o2)s1
InChIInChI=1S/C10H6N6O5S2/c1-14-4-11-7(16(19)20)9(14)23-10-13-12-8(22-10)5-2-3-6(21-5)15(17)18/h2-4H,1H3
InChIKeyJBNCDQHBQJURMV-UHFFFAOYSA-N
XLogP2.50
TPSA143.02 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.33
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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

butyl 3-[[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
CID 15955637
5-(3,4-dimethylphenyl)sulfanyl-1-methyl-4-nitroimidazole
CID 18095296
4-methyl-2-(3-methyl-5-nitroimidazol-4-yl)sulfanylpyridine
CID 4249136
4-(3-methyl-5-nitroimidazol-4-yl)sulfanylbenzoic acid
CID 43517280
4-methyl-2-(5-nitrofuran-2-yl)-1,3-thiazole
CID 23996777
6-(5-nitrofuran-2-yl)-3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 139029540
6-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-8,9-dihydro-7H-purine
CID 59185562
5-(2-chloro-6-methylphenyl)sulfanyl-1-methyl-4-nitroimidazole
CID 15049820
6-(5-nitrofuran-2-yl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 138106526
N-ethyl-3-(5-nitrofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
CID 56680160
1-methyl-4-nitro-5-[3-(trifluoromethyl)phenyl]sulfanylimidazole
CID 732959
[3-methyl-2-(3-methyl-5-nitroimidazol-4-yl)sulfanylimidazol-4-yl]methanol
CID 66149847

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazole?
The IUPAC name of 2-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazole (CID 25058671) is 2-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazole is Cn1cnc([N+](=O)[O-])c1Sc1nnc(-c2ccc([N+](=O)[O-])o2)s1.
What is the InChIKey of 2-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazole?
The InChIKey is JBNCDQHBQJURMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N6O5S2/c1-14-4-11-7(16(19)20)9(14)23-10-13-12-8(22-10)5-2-3-6(21-5)15(17)18/h2-4H,1H3.
What are the key properties of 2-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazole?
2-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazole has a molecular weight of 354.33 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazole is sourced from PubChem (CID 25058671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).