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

C10H13N5O2S3 — CID 24857852

IUPAC2-(2-ethylsulfanylethylsulfanyl)-5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazole
SMILESCCSCCSc1nnc(-c2ncc([N+](=O)[O-])n2C)s1
InChIInChI=1S/C10H13N5O2S3/c1-3-18-4-5-19-10-13-12-9(20-10)8-11-6-7(14(8)2)15(16)17/h6H,3-5H2,1-2H3
InChIKeyFHKXDNAUJGGFJW-UHFFFAOYSA-N
MW331.45 g/mol
LogP2.69
Rot. Bonds7

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

2-(2-ethylsulfanylethylsulfanyl)-5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazole (PubChem CID 24857852) has the molecular formula C10H13N5O2S3 and a molecular weight of 331.45 g/mol. Its IUPAC name is 2-(2-ethylsulfanylethylsulfanyl)-5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(2-ethylsulfanylethylsulfanyl)-5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazole
PubChem CID24857852
Molecular FormulaC10H13N5O2S3
Molecular Weight331.45 g/mol
Exact Mass331.02
IUPAC Name2-(2-ethylsulfanylethylsulfanyl)-5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazole
SMILESCCSCCSc1nnc(-c2ncc([N+](=O)[O-])n2C)s1
InChIInChI=1S/C10H13N5O2S3/c1-3-18-4-5-19-10-13-12-9(20-10)8-11-6-7(14(8)2)15(16)17/h6H,3-5H2,1-2H3
InChIKeyFHKXDNAUJGGFJW-UHFFFAOYSA-N
XLogP2.69
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.45
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-(2-ethylsulfanylethylsulfanyl)-5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazole?
The IUPAC name of 2-(2-ethylsulfanylethylsulfanyl)-5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazole (CID 24857852) is 2-(2-ethylsulfanylethylsulfanyl)-5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(2-ethylsulfanylethylsulfanyl)-5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(2-ethylsulfanylethylsulfanyl)-5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazole is CCSCCSc1nnc(-c2ncc([N+](=O)[O-])n2C)s1.
What is the InChIKey of 2-(2-ethylsulfanylethylsulfanyl)-5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazole?
The InChIKey is FHKXDNAUJGGFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O2S3/c1-3-18-4-5-19-10-13-12-9(20-10)8-11-6-7(14(8)2)15(16)17/h6H,3-5H2,1-2H3.
What are the key properties of 2-(2-ethylsulfanylethylsulfanyl)-5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazole?
2-(2-ethylsulfanylethylsulfanyl)-5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazole has a molecular weight of 331.45 g/mol, XLogP of 2.69, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylsulfanylethylsulfanyl)-5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazole is sourced from PubChem (CID 24857852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).