(1-ethyl-5-nitroimidazol-2-yl)-(1,3,4-thiadiazol-2-yl)methanesulfinate

C8H8N5O4S2- — CID 57225574

IUPAC(1-ethyl-5-nitroimidazol-2-yl)-(1,3,4-thiadiazol-2-yl)methanesulfinate
SMILESCCn1c([N+](=O)[O-])cnc1C(c1nncs1)S(=O)[O-]
InChIInChI=1S/C8H9N5O4S2/c1-2-12-5(13(14)15)3-9-7(12)6(19(16)17)8-11-10-4-18-8/h3-4,6H,2H2,1H3,(H,16,17)/p-1
InChIKeyOTZMSVFKKWHHOT-UHFFFAOYSA-M
MW302.32 g/mol
LogP0.63
Rot. Bonds5

About (1-ethyl-5-nitroimidazol-2-yl)-(1,3,4-thiadiazol-2-yl)methanesulfinate

(1-ethyl-5-nitroimidazol-2-yl)-(1,3,4-thiadiazol-2-yl)methanesulfinate (PubChem CID 57225574) has the molecular formula C8H8N5O4S2- and a molecular weight of 302.32 g/mol. Its IUPAC name is (1-ethyl-5-nitroimidazol-2-yl)-(1,3,4-thiadiazol-2-yl)methanesulfinate.

Molecular Properties

Compound Name(1-ethyl-5-nitroimidazol-2-yl)-(1,3,4-thiadiazol-2-yl)methanesulfinate
PubChem CID57225574
Molecular FormulaC8H8N5O4S2-
Molecular Weight302.32 g/mol
Exact Mass302.00
IUPAC Name(1-ethyl-5-nitroimidazol-2-yl)-(1,3,4-thiadiazol-2-yl)methanesulfinate
SMILESCCn1c([N+](=O)[O-])cnc1C(c1nncs1)S(=O)[O-]
InChIInChI=1S/C8H9N5O4S2/c1-2-12-5(13(14)15)3-9-7(12)6(19(16)17)8-11-10-4-18-8/h3-4,6H,2H2,1H3,(H,16,17)/p-1
InChIKeyOTZMSVFKKWHHOT-UHFFFAOYSA-M
XLogP0.63
TPSA126.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 50.63
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'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

(5-amino-1,3-thiazol-2-yl)-(1-ethyl-5-nitroimidazol-2-yl)methanethiol
CID 57297838
(1-ethyl-5-nitroimidazol-2-yl)-pyrazol-1-ylmethanethiol
CID 88839911
1-[(1-ethyl-5-nitroimidazol-2-yl)-sulfanylmethyl]pyrazole-4-carbonitrile
CID 88840210
(1-methyl-5-nitroimidazol-2-yl)-(1,3,4-oxadiazol-2-yl)methanethiol
CID 57140413
ethane;2-methyl-5-nitro-1-propylimidazole
CID 144763653
2-[(1-ethyl-5-nitroimidazol-2-yl)methylsulfanyl]pyrimidine
CID 21399790
(2R)-3-(2-methyl-5-nitroimidazol-1-yl)propane-1,2-diol
CID 86310263
1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-thiophen-2-ylprop-2-enoate
CID 56659833
2-(1-methyl-5-nitroimidazol-2-yl)-1-(5-methyl-1,3-thiazol-2-yl)ethanesulfinate
CID 57159557
2-(2-methyl-5-nitroimidazol-1-yl)ethanol carbonate
CID 68777643
1-(methoxymethyl)-2-methyl-5-nitroimidazole
CID 131132277
2-(2-methyl-5-nitroimidazol-1-yl)ethanol
CID 87813191

Frequently Asked Questions

What is the IUPAC name of (1-ethyl-5-nitroimidazol-2-yl)-(1,3,4-thiadiazol-2-yl)methanesulfinate?
The IUPAC name of (1-ethyl-5-nitroimidazol-2-yl)-(1,3,4-thiadiazol-2-yl)methanesulfinate (CID 57225574) is (1-ethyl-5-nitroimidazol-2-yl)-(1,3,4-thiadiazol-2-yl)methanesulfinate.
What is the SMILES notation for (1-ethyl-5-nitroimidazol-2-yl)-(1,3,4-thiadiazol-2-yl)methanesulfinate?
The canonical SMILES for (1-ethyl-5-nitroimidazol-2-yl)-(1,3,4-thiadiazol-2-yl)methanesulfinate is CCn1c([N+](=O)[O-])cnc1C(c1nncs1)S(=O)[O-].
What is the InChIKey of (1-ethyl-5-nitroimidazol-2-yl)-(1,3,4-thiadiazol-2-yl)methanesulfinate?
The InChIKey is OTZMSVFKKWHHOT-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H9N5O4S2/c1-2-12-5(13(14)15)3-9-7(12)6(19(16)17)8-11-10-4-18-8/h3-4,6H,2H2,1H3,(H,16,17)/p-1.
What are the key properties of (1-ethyl-5-nitroimidazol-2-yl)-(1,3,4-thiadiazol-2-yl)methanesulfinate?
(1-ethyl-5-nitroimidazol-2-yl)-(1,3,4-thiadiazol-2-yl)methanesulfinate has a molecular weight of 302.32 g/mol, XLogP of 0.63, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-5-nitroimidazol-2-yl)-(1,3,4-thiadiazol-2-yl)methanesulfinate is sourced from PubChem (CID 57225574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).