ethyl 2-[[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]sulfonyl]propanoate

C11H13N5O6S2 — CID 15954183

IUPACethyl 2-[[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]sulfonyl]propanoate
SMILESCCOC(=O)C(C)S(=O)(=O)c1nnc(-c2ncc([N+](=O)[O-])n2C)s1
InChIInChI=1S/C11H13N5O6S2/c1-4-22-10(17)6(2)24(20,21)11-14-13-9(23-11)8-12-5-7(15(8)3)16(18)19/h5-6H,4H2,1-3H3
InChIKeyJTEHZIYLBHHNRX-UHFFFAOYSA-N
MW375.39 g/mol
LogP0.57
Rot. Bonds6

About ethyl 2-[[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]sulfonyl]propanoate

ethyl 2-[[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]sulfonyl]propanoate (PubChem CID 15954183) has the molecular formula C11H13N5O6S2 and a molecular weight of 375.39 g/mol. Its IUPAC name is ethyl 2-[[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]sulfonyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]sulfonyl]propanoate
PubChem CID15954183
Molecular FormulaC11H13N5O6S2
Molecular Weight375.39 g/mol
Exact Mass375.03
IUPAC Nameethyl 2-[[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]sulfonyl]propanoate
SMILESCCOC(=O)C(C)S(=O)(=O)c1nnc(-c2ncc([N+](=O)[O-])n2C)s1
InChIInChI=1S/C11H13N5O6S2/c1-4-22-10(17)6(2)24(20,21)11-14-13-9(23-11)8-12-5-7(15(8)3)16(18)19/h5-6H,4H2,1-3H3
InChIKeyJTEHZIYLBHHNRX-UHFFFAOYSA-N
XLogP0.57
TPSA147.18 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.39
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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 ethyl 2-[[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]sulfonyl]propanoate?
The IUPAC name of ethyl 2-[[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]sulfonyl]propanoate (CID 15954183) is ethyl 2-[[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]sulfonyl]propanoate.
What is the SMILES notation for ethyl 2-[[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]sulfonyl]propanoate?
The canonical SMILES for ethyl 2-[[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]sulfonyl]propanoate is CCOC(=O)C(C)S(=O)(=O)c1nnc(-c2ncc([N+](=O)[O-])n2C)s1.
What is the InChIKey of ethyl 2-[[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]sulfonyl]propanoate?
The InChIKey is JTEHZIYLBHHNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O6S2/c1-4-22-10(17)6(2)24(20,21)11-14-13-9(23-11)8-12-5-7(15(8)3)16(18)19/h5-6H,4H2,1-3H3.
What are the key properties of ethyl 2-[[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]sulfonyl]propanoate?
ethyl 2-[[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]sulfonyl]propanoate has a molecular weight of 375.39 g/mol, XLogP of 0.57, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]sulfonyl]propanoate is sourced from PubChem (CID 15954183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).