2-benzylsulfanyl-5-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1,3,4-thiadiazole

C15H15N5O2S3 — CID 2914280

IUPAC2-benzylsulfanyl-5-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1,3,4-thiadiazole
SMILESCc1ncc([N+](=O)[O-])n1CCSc1nnc(SCc2ccccc2)s1
InChIInChI=1S/C15H15N5O2S3/c1-11-16-9-13(20(21)22)19(11)7-8-23-14-17-18-15(25-14)24-10-12-5-3-2-4-6-12/h2-6,9H,7-8,10H2,1H3
InChIKeyBFAOXYIYAKLMTL-UHFFFAOYSA-N
MW393.52 g/mol
LogP4.04
Rot. Bonds8

About 2-benzylsulfanyl-5-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1,3,4-thiadiazole

2-benzylsulfanyl-5-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1,3,4-thiadiazole (PubChem CID 2914280) has the molecular formula C15H15N5O2S3 and a molecular weight of 393.52 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-benzylsulfanyl-5-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1,3,4-thiadiazole
PubChem CID2914280
Molecular FormulaC15H15N5O2S3
Molecular Weight393.52 g/mol
Exact Mass393.04
IUPAC Name2-benzylsulfanyl-5-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1,3,4-thiadiazole
SMILESCc1ncc([N+](=O)[O-])n1CCSc1nnc(SCc2ccccc2)s1
InChIInChI=1S/C15H15N5O2S3/c1-11-16-9-13(20(21)22)19(11)7-8-23-14-17-18-15(25-14)24-10-12-5-3-2-4-6-12/h2-6,9H,7-8,10H2,1H3
InChIKeyBFAOXYIYAKLMTL-UHFFFAOYSA-N
XLogP4.04
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1,3,4-thiadiazole?
The IUPAC name of 2-benzylsulfanyl-5-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1,3,4-thiadiazole (CID 2914280) is 2-benzylsulfanyl-5-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-benzylsulfanyl-5-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-benzylsulfanyl-5-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1,3,4-thiadiazole is Cc1ncc([N+](=O)[O-])n1CCSc1nnc(SCc2ccccc2)s1.
What is the InChIKey of 2-benzylsulfanyl-5-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1,3,4-thiadiazole?
The InChIKey is BFAOXYIYAKLMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O2S3/c1-11-16-9-13(20(21)22)19(11)7-8-23-14-17-18-15(25-14)24-10-12-5-3-2-4-6-12/h2-6,9H,7-8,10H2,1H3.
What are the key properties of 2-benzylsulfanyl-5-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1,3,4-thiadiazole?
2-benzylsulfanyl-5-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1,3,4-thiadiazole has a molecular weight of 393.52 g/mol, XLogP of 4.04, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1,3,4-thiadiazole is sourced from PubChem (CID 2914280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).