2-(1-methyl-5-nitroimidazol-2-yl)-1-(1,3,4-oxadiazol-2-yl)ethanethiol

C8H9N5O3S — CID 57235325

IUPAC2-(1-methyl-5-nitroimidazol-2-yl)-1-(1,3,4-oxadiazol-2-yl)ethanethiol
SMILESCn1c([N+](=O)[O-])cnc1CC(S)c1nnco1
InChIInChI=1S/C8H9N5O3S/c1-12-6(9-3-7(12)13(14)15)2-5(17)8-11-10-4-16-8/h3-5,17H,2H2,1H3
InChIKeySJPPDUWVWNAWJC-UHFFFAOYSA-N
MW255.26 g/mol
LogP0.92
Rot. Bonds4

About 2-(1-methyl-5-nitroimidazol-2-yl)-1-(1,3,4-oxadiazol-2-yl)ethanethiol

2-(1-methyl-5-nitroimidazol-2-yl)-1-(1,3,4-oxadiazol-2-yl)ethanethiol (PubChem CID 57235325) has the molecular formula C8H9N5O3S and a molecular weight of 255.26 g/mol. Its IUPAC name is 2-(1-methyl-5-nitroimidazol-2-yl)-1-(1,3,4-oxadiazol-2-yl)ethanethiol.

Molecular Properties

Compound Name2-(1-methyl-5-nitroimidazol-2-yl)-1-(1,3,4-oxadiazol-2-yl)ethanethiol
PubChem CID57235325
Molecular FormulaC8H9N5O3S
Molecular Weight255.26 g/mol
Exact Mass255.04
IUPAC Name2-(1-methyl-5-nitroimidazol-2-yl)-1-(1,3,4-oxadiazol-2-yl)ethanethiol
SMILESCn1c([N+](=O)[O-])cnc1CC(S)c1nnco1
InChIInChI=1S/C8H9N5O3S/c1-12-6(9-3-7(12)13(14)15)2-5(17)8-11-10-4-16-8/h3-5,17H,2H2,1H3
InChIKeySJPPDUWVWNAWJC-UHFFFAOYSA-N
XLogP0.92
TPSA99.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.26
LogP ≤ 50.92
H-Bond Donors ≤ 51
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(1-methyl-5-nitroimidazol-2-yl)-(1,3,4-oxadiazol-2-yl)methanethiol
CID 57140413
2-(iodomethyl)-1-methyl-5-nitroimidazole
CID 54503644
2-(1-methyl-5-nitroimidazol-2-yl)-1-(5-methyl-1,3-thiazol-2-yl)ethanesulfinate
CID 57159557
1-[1-[(1-methyl-5-nitroimidazol-2-yl)methyl]triazol-4-yl]ethanone
CID 86763254
methyl 2-(1-methyl-5-nitroimidazol-2-yl)acetate
CID 10488211
(4,5-dimethyl-1,2,4-triazol-3-yl)-(1-methyl-5-nitroimidazol-2-yl)methanethiol
CID 88840235
1-methyl-5-nitro-2-(5-nitrofuran-2-yl)imidazole
CID 14469464
[(Z)-2-(1-methyl-5-nitroimidazol-2-yl)ethylideneamino]urea
CID 51062678
methoxysulfanyl-[(1-methyl-5-nitroimidazol-2-yl)methylsulfanyl]methanone
CID 21404891
2-[(1-methyl-5-nitroimidazol-2-yl)methylsulfonyl]pyridine
CID 22394128
3-[(1-methyl-5-nitroimidazol-2-yl)methylsulfonyl]pyridine
CID 21487751
1-methyl-5-nitroimidazole-2-carbonyl bromide
CID 54569789

Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-5-nitroimidazol-2-yl)-1-(1,3,4-oxadiazol-2-yl)ethanethiol?
The IUPAC name of 2-(1-methyl-5-nitroimidazol-2-yl)-1-(1,3,4-oxadiazol-2-yl)ethanethiol (CID 57235325) is 2-(1-methyl-5-nitroimidazol-2-yl)-1-(1,3,4-oxadiazol-2-yl)ethanethiol.
What is the SMILES notation for 2-(1-methyl-5-nitroimidazol-2-yl)-1-(1,3,4-oxadiazol-2-yl)ethanethiol?
The canonical SMILES for 2-(1-methyl-5-nitroimidazol-2-yl)-1-(1,3,4-oxadiazol-2-yl)ethanethiol is Cn1c([N+](=O)[O-])cnc1CC(S)c1nnco1.
What is the InChIKey of 2-(1-methyl-5-nitroimidazol-2-yl)-1-(1,3,4-oxadiazol-2-yl)ethanethiol?
The InChIKey is SJPPDUWVWNAWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5O3S/c1-12-6(9-3-7(12)13(14)15)2-5(17)8-11-10-4-16-8/h3-5,17H,2H2,1H3.
What are the key properties of 2-(1-methyl-5-nitroimidazol-2-yl)-1-(1,3,4-oxadiazol-2-yl)ethanethiol?
2-(1-methyl-5-nitroimidazol-2-yl)-1-(1,3,4-oxadiazol-2-yl)ethanethiol has a molecular weight of 255.26 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-5-nitroimidazol-2-yl)-1-(1,3,4-oxadiazol-2-yl)ethanethiol is sourced from PubChem (CID 57235325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).