2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(hydroxycarbamothioylamino)-4-oxobutanoate

C11H15N5O6S — CID 11290906

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(hydroxycarbamothioylamino)-4-oxobutanoate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)CCC(=O)NC(=S)NO
InChIInChI=1S/C11H15N5O6S/c1-7-12-6-9(16(20)21)15(7)4-5-22-10(18)3-2-8(17)13-11(23)14-19/h6,19H,2-5H2,1H3,(H2,13,14,17,23)
InChIKeyRETVLYKBHBSPPR-UHFFFAOYSA-N
MW345.34 g/mol
LogP-0.20
Rot. Bonds7

About 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(hydroxycarbamothioylamino)-4-oxobutanoate

2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(hydroxycarbamothioylamino)-4-oxobutanoate (PubChem CID 11290906) has the molecular formula C11H15N5O6S and a molecular weight of 345.34 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(hydroxycarbamothioylamino)-4-oxobutanoate.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(hydroxycarbamothioylamino)-4-oxobutanoate
PubChem CID11290906
Molecular FormulaC11H15N5O6S
Molecular Weight345.34 g/mol
Exact Mass345.07
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(hydroxycarbamothioylamino)-4-oxobutanoate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)CCC(=O)NC(=S)NO
InChIInChI=1S/C11H15N5O6S/c1-7-12-6-9(16(20)21)15(7)4-5-22-10(18)3-2-8(17)13-11(23)14-19/h6,19H,2-5H2,1H3,(H2,13,14,17,23)
InChIKeyRETVLYKBHBSPPR-UHFFFAOYSA-N
XLogP-0.20
TPSA148.62 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.34
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(hydroxycarbamothioylamino)-4-oxobutanoate?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(hydroxycarbamothioylamino)-4-oxobutanoate (CID 11290906) is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(hydroxycarbamothioylamino)-4-oxobutanoate.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(hydroxycarbamothioylamino)-4-oxobutanoate?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(hydroxycarbamothioylamino)-4-oxobutanoate is Cc1ncc([N+](=O)[O-])n1CCOC(=O)CCC(=O)NC(=S)NO.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(hydroxycarbamothioylamino)-4-oxobutanoate?
The InChIKey is RETVLYKBHBSPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O6S/c1-7-12-6-9(16(20)21)15(7)4-5-22-10(18)3-2-8(17)13-11(23)14-19/h6,19H,2-5H2,1H3,(H2,13,14,17,23).
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(hydroxycarbamothioylamino)-4-oxobutanoate?
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(hydroxycarbamothioylamino)-4-oxobutanoate has a molecular weight of 345.34 g/mol, XLogP of -0.20, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(hydroxycarbamothioylamino)-4-oxobutanoate is sourced from PubChem (CID 11290906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).