methyl 5,5-di(imidazol-1-yl)-2H-1,3,4-thiadiazole-2-carboxylate

C10H10N6O2S — CID 15455664

IUPACmethyl 5,5-di(imidazol-1-yl)-2H-1,3,4-thiadiazole-2-carboxylate
SMILESCOC(=O)C1N=NC(n2ccnc2)(n2ccnc2)S1
InChIInChI=1S/C10H10N6O2S/c1-18-9(17)8-13-14-10(19-8,15-4-2-11-6-15)16-5-3-12-7-16/h2-8H,1H3
InChIKeyFNXCSHNNTHGINH-UHFFFAOYSA-N
MW278.30 g/mol
LogP0.89
Rot. Bonds3

About methyl 5,5-di(imidazol-1-yl)-2H-1,3,4-thiadiazole-2-carboxylate

methyl 5,5-di(imidazol-1-yl)-2H-1,3,4-thiadiazole-2-carboxylate (PubChem CID 15455664) has the molecular formula C10H10N6O2S and a molecular weight of 278.30 g/mol. Its IUPAC name is methyl 5,5-di(imidazol-1-yl)-2H-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5,5-di(imidazol-1-yl)-2H-1,3,4-thiadiazole-2-carboxylate
PubChem CID15455664
Molecular FormulaC10H10N6O2S
Molecular Weight278.30 g/mol
Exact Mass278.06
IUPAC Namemethyl 5,5-di(imidazol-1-yl)-2H-1,3,4-thiadiazole-2-carboxylate
SMILESCOC(=O)C1N=NC(n2ccnc2)(n2ccnc2)S1
InChIInChI=1S/C10H10N6O2S/c1-18-9(17)8-13-14-10(19-8,15-4-2-11-6-15)16-5-3-12-7-16/h2-8H,1H3
InChIKeyFNXCSHNNTHGINH-UHFFFAOYSA-N
XLogP0.89
TPSA86.66 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 5,5-di(imidazol-1-yl)-2H-1,3,4-thiadiazole-2-carboxylate?
The IUPAC name of methyl 5,5-di(imidazol-1-yl)-2H-1,3,4-thiadiazole-2-carboxylate (CID 15455664) is methyl 5,5-di(imidazol-1-yl)-2H-1,3,4-thiadiazole-2-carboxylate.
What is the SMILES notation for methyl 5,5-di(imidazol-1-yl)-2H-1,3,4-thiadiazole-2-carboxylate?
The canonical SMILES for methyl 5,5-di(imidazol-1-yl)-2H-1,3,4-thiadiazole-2-carboxylate is COC(=O)C1N=NC(n2ccnc2)(n2ccnc2)S1.
What is the InChIKey of methyl 5,5-di(imidazol-1-yl)-2H-1,3,4-thiadiazole-2-carboxylate?
The InChIKey is FNXCSHNNTHGINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N6O2S/c1-18-9(17)8-13-14-10(19-8,15-4-2-11-6-15)16-5-3-12-7-16/h2-8H,1H3.
What are the key properties of methyl 5,5-di(imidazol-1-yl)-2H-1,3,4-thiadiazole-2-carboxylate?
methyl 5,5-di(imidazol-1-yl)-2H-1,3,4-thiadiazole-2-carboxylate has a molecular weight of 278.30 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,5-di(imidazol-1-yl)-2H-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 15455664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).