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

C11H13N5O5S2 — CID 15954182

IUPACethyl 2-[[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]sulfinyl]propanoate
SMILESCCOC(=O)C(C)S(=O)c1nnc(-c2ncc([N+](=O)[O-])n2C)s1
InChIInChI=1S/C11H13N5O5S2/c1-4-21-10(17)6(2)23(20)11-14-13-9(22-11)8-12-5-7(15(8)3)16(18)19/h5-6H,4H2,1-3H3
InChIKeyDURXBBMNTUDMFH-UHFFFAOYSA-N
MW359.39 g/mol
LogP0.91
Rot. Bonds6

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

ethyl 2-[[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]sulfinyl]propanoate (PubChem CID 15954182) has the molecular formula C11H13N5O5S2 and a molecular weight of 359.39 g/mol. Its IUPAC name is ethyl 2-[[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]sulfinyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]sulfinyl]propanoate
PubChem CID15954182
Molecular FormulaC11H13N5O5S2
Molecular Weight359.39 g/mol
Exact Mass359.04
IUPAC Nameethyl 2-[[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]sulfinyl]propanoate
SMILESCCOC(=O)C(C)S(=O)c1nnc(-c2ncc([N+](=O)[O-])n2C)s1
InChIInChI=1S/C11H13N5O5S2/c1-4-21-10(17)6(2)23(20)11-14-13-9(22-11)8-12-5-7(15(8)3)16(18)19/h5-6H,4H2,1-3H3
InChIKeyDURXBBMNTUDMFH-UHFFFAOYSA-N
XLogP0.91
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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]sulfinyl]propanoate?
The IUPAC name of ethyl 2-[[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]sulfinyl]propanoate (CID 15954182) is ethyl 2-[[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]sulfinyl]propanoate.
What is the SMILES notation for ethyl 2-[[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]sulfinyl]propanoate?
The canonical SMILES for ethyl 2-[[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]sulfinyl]propanoate is CCOC(=O)C(C)S(=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]sulfinyl]propanoate?
The InChIKey is DURXBBMNTUDMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O5S2/c1-4-21-10(17)6(2)23(20)11-14-13-9(22-11)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]sulfinyl]propanoate?
ethyl 2-[[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]sulfinyl]propanoate has a molecular weight of 359.39 g/mol, XLogP of 0.91, 6 rotatable bonds, 0 hydrogen bond donors, and 10 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]sulfinyl]propanoate is sourced from PubChem (CID 15954182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).