2-(1-methyl-5-nitroimidazol-2-yl)-1-(5-methyl-1,3-thiazol-2-yl)ethanesulfinate

C10H11N4O4S2- — CID 57159557

IUPAC2-(1-methyl-5-nitroimidazol-2-yl)-1-(5-methyl-1,3-thiazol-2-yl)ethanesulfinate
SMILESCc1cnc(C(Cc2ncc([N+](=O)[O-])n2C)S(=O)[O-])s1
InChIInChI=1S/C10H12N4O4S2/c1-6-4-12-10(19-6)7(20(17)18)3-8-11-5-9(13(8)2)14(15)16/h4-5,7H,3H2,1-2H3,(H,17,18)/p-1
InChIKeyQXTZFWQRJSXRGL-UHFFFAOYSA-M
MW315.36 g/mol
LogP1.26
Rot. Bonds5

About 2-(1-methyl-5-nitroimidazol-2-yl)-1-(5-methyl-1,3-thiazol-2-yl)ethanesulfinate

2-(1-methyl-5-nitroimidazol-2-yl)-1-(5-methyl-1,3-thiazol-2-yl)ethanesulfinate (PubChem CID 57159557) has the molecular formula C10H11N4O4S2- and a molecular weight of 315.36 g/mol. Its IUPAC name is 2-(1-methyl-5-nitroimidazol-2-yl)-1-(5-methyl-1,3-thiazol-2-yl)ethanesulfinate.

Molecular Properties

Compound Name2-(1-methyl-5-nitroimidazol-2-yl)-1-(5-methyl-1,3-thiazol-2-yl)ethanesulfinate
PubChem CID57159557
Molecular FormulaC10H11N4O4S2-
Molecular Weight315.36 g/mol
Exact Mass315.02
IUPAC Name2-(1-methyl-5-nitroimidazol-2-yl)-1-(5-methyl-1,3-thiazol-2-yl)ethanesulfinate
SMILESCc1cnc(C(Cc2ncc([N+](=O)[O-])n2C)S(=O)[O-])s1
InChIInChI=1S/C10H12N4O4S2/c1-6-4-12-10(19-6)7(20(17)18)3-8-11-5-9(13(8)2)14(15)16/h4-5,7H,3H2,1-2H3,(H,17,18)/p-1
InChIKeyQXTZFWQRJSXRGL-UHFFFAOYSA-M
XLogP1.26
TPSA113.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.36
LogP ≤ 51.26
H-Bond Donors ≤ 50
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': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

2-(iodomethyl)-1-methyl-5-nitroimidazole
CID 54503644
2-(1-methyl-5-nitroimidazol-2-yl)-1-(1,3,4-oxadiazol-2-yl)ethanethiol
CID 57235325
methyl 2-(1-methyl-5-nitroimidazol-2-yl)acetate
CID 10488211
5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-amine
CID 29698
1-methyl-5-nitro-2-(5-nitrofuran-2-yl)imidazole
CID 14469464
5-(1-methyl-5-nitroimidazol-2-yl)-3H-1,3,4-thiadiazole-2-thione
CID 14594849
methoxysulfanyl-[(1-methyl-5-nitroimidazol-2-yl)methylsulfanyl]methanone
CID 21404891
2-[(1-methyl-5-nitroimidazol-2-yl)methylsulfonyl]pyridine
CID 22394128
1-(deuteriomethyl)-2-methyl-5-nitroimidazole
CID 169225400
2,6-bis(1-methyl-5-nitroimidazol-2-yl)pyridine;vanadium;trichloride
CID 173244562
2-(2-methyl-5-nitroimidazol-1-yl)ethanol
CID 87813191
ethane;2-methyl-5-nitro-1-propylimidazole
CID 144763653

Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-5-nitroimidazol-2-yl)-1-(5-methyl-1,3-thiazol-2-yl)ethanesulfinate?
The IUPAC name of 2-(1-methyl-5-nitroimidazol-2-yl)-1-(5-methyl-1,3-thiazol-2-yl)ethanesulfinate (CID 57159557) is 2-(1-methyl-5-nitroimidazol-2-yl)-1-(5-methyl-1,3-thiazol-2-yl)ethanesulfinate.
What is the SMILES notation for 2-(1-methyl-5-nitroimidazol-2-yl)-1-(5-methyl-1,3-thiazol-2-yl)ethanesulfinate?
The canonical SMILES for 2-(1-methyl-5-nitroimidazol-2-yl)-1-(5-methyl-1,3-thiazol-2-yl)ethanesulfinate is Cc1cnc(C(Cc2ncc([N+](=O)[O-])n2C)S(=O)[O-])s1.
What is the InChIKey of 2-(1-methyl-5-nitroimidazol-2-yl)-1-(5-methyl-1,3-thiazol-2-yl)ethanesulfinate?
The InChIKey is QXTZFWQRJSXRGL-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12N4O4S2/c1-6-4-12-10(19-6)7(20(17)18)3-8-11-5-9(13(8)2)14(15)16/h4-5,7H,3H2,1-2H3,(H,17,18)/p-1.
What are the key properties of 2-(1-methyl-5-nitroimidazol-2-yl)-1-(5-methyl-1,3-thiazol-2-yl)ethanesulfinate?
2-(1-methyl-5-nitroimidazol-2-yl)-1-(5-methyl-1,3-thiazol-2-yl)ethanesulfinate has a molecular weight of 315.36 g/mol, XLogP of 1.26, 5 rotatable bonds, 0 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-(5-methyl-1,3-thiazol-2-yl)ethanesulfinate is sourced from PubChem (CID 57159557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).