methane;methyl 2-hydroxy-4-(1,3,4-thiadiazol-2-yloxy)benzoate;methyl 4-(1,3,4-thiadiazol-2-yloxy)-2-(trifluoromethylsulfonyloxy)benzoate

C23H23F3N4O10S3 — CID 159738220

IUPACmethane;methyl 2-hydroxy-4-(1,3,4-thiadiazol-2-yloxy)benzoate;methyl 4-(1,3,4-thiadiazol-2-yloxy)-2-(trifluoromethylsulfonyloxy)benzoate
SMILESC.C.COC(=O)c1ccc(Oc2nncs2)cc1O.COC(=O)c1ccc(Oc2nncs2)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H7F3N2O6S2.C10H8N2O4S.2CH4/c1-20-9(17)7-3-2-6(21-10-16-15-5-23-10)4-8(7)22-24(18,19)11(12,13)14;1-15-9(14)7-3-2-6(4-8(7)13)16-10-12-11-5-17-10;;/h2-5H,1H3;2-5,13H,1H3;2*1H4
InChIKeyNCCLMKNNNHSCHE-UHFFFAOYSA-N
MW668.65 g/mol
LogP5.44
Rot. Bonds8

About methane;methyl 2-hydroxy-4-(1,3,4-thiadiazol-2-yloxy)benzoate;methyl 4-(1,3,4-thiadiazol-2-yloxy)-2-(trifluoromethylsulfonyloxy)benzoate

methane;methyl 2-hydroxy-4-(1,3,4-thiadiazol-2-yloxy)benzoate;methyl 4-(1,3,4-thiadiazol-2-yloxy)-2-(trifluoromethylsulfonyloxy)benzoate (PubChem CID 159738220) has the molecular formula C23H23F3N4O10S3 and a molecular weight of 668.65 g/mol. Its IUPAC name is methane;methyl 2-hydroxy-4-(1,3,4-thiadiazol-2-yloxy)benzoate;methyl 4-(1,3,4-thiadiazol-2-yloxy)-2-(trifluoromethylsulfonyloxy)benzoate.

Molecular Properties

Compound Namemethane;methyl 2-hydroxy-4-(1,3,4-thiadiazol-2-yloxy)benzoate;methyl 4-(1,3,4-thiadiazol-2-yloxy)-2-(trifluoromethylsulfonyloxy)benzoate
PubChem CID159738220
Molecular FormulaC23H23F3N4O10S3
Molecular Weight668.65 g/mol
Exact Mass668.05
IUPAC Namemethane;methyl 2-hydroxy-4-(1,3,4-thiadiazol-2-yloxy)benzoate;methyl 4-(1,3,4-thiadiazol-2-yloxy)-2-(trifluoromethylsulfonyloxy)benzoate
SMILESC.C.COC(=O)c1ccc(Oc2nncs2)cc1O.COC(=O)c1ccc(Oc2nncs2)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H7F3N2O6S2.C10H8N2O4S.2CH4/c1-20-9(17)7-3-2-6(21-10-16-15-5-23-10)4-8(7)22-24(18,19)11(12,13)14;1-15-9(14)7-3-2-6(4-8(7)13)16-10-12-11-5-17-10;;/h2-5H,1H3;2-5,13H,1H3;2*1H4
InChIKeyNCCLMKNNNHSCHE-UHFFFAOYSA-N
XLogP5.44
TPSA186.22 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500668.65
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methane;methyl 2-hydroxy-4-(1,3,4-thiadiazol-2-yloxy)benzoate;methyl 4-(1,3,4-thiadiazol-2-yloxy)-2-(trifluoromethylsulfonyloxy)benzoate?
The IUPAC name of methane;methyl 2-hydroxy-4-(1,3,4-thiadiazol-2-yloxy)benzoate;methyl 4-(1,3,4-thiadiazol-2-yloxy)-2-(trifluoromethylsulfonyloxy)benzoate (CID 159738220) is methane;methyl 2-hydroxy-4-(1,3,4-thiadiazol-2-yloxy)benzoate;methyl 4-(1,3,4-thiadiazol-2-yloxy)-2-(trifluoromethylsulfonyloxy)benzoate.
What is the SMILES notation for methane;methyl 2-hydroxy-4-(1,3,4-thiadiazol-2-yloxy)benzoate;methyl 4-(1,3,4-thiadiazol-2-yloxy)-2-(trifluoromethylsulfonyloxy)benzoate?
The canonical SMILES for methane;methyl 2-hydroxy-4-(1,3,4-thiadiazol-2-yloxy)benzoate;methyl 4-(1,3,4-thiadiazol-2-yloxy)-2-(trifluoromethylsulfonyloxy)benzoate is C.C.COC(=O)c1ccc(Oc2nncs2)cc1O.COC(=O)c1ccc(Oc2nncs2)cc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of methane;methyl 2-hydroxy-4-(1,3,4-thiadiazol-2-yloxy)benzoate;methyl 4-(1,3,4-thiadiazol-2-yloxy)-2-(trifluoromethylsulfonyloxy)benzoate?
The InChIKey is NCCLMKNNNHSCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O6S2.C10H8N2O4S.2CH4/c1-20-9(17)7-3-2-6(21-10-16-15-5-23-10)4-8(7)22-24(18,19)11(12,13)14;1-15-9(14)7-3-2-6(4-8(7)13)16-10-12-11-5-17-10;;/h2-5H,1H3;2-5,13H,1H3;2*1H4.
What are the key properties of methane;methyl 2-hydroxy-4-(1,3,4-thiadiazol-2-yloxy)benzoate;methyl 4-(1,3,4-thiadiazol-2-yloxy)-2-(trifluoromethylsulfonyloxy)benzoate?
methane;methyl 2-hydroxy-4-(1,3,4-thiadiazol-2-yloxy)benzoate;methyl 4-(1,3,4-thiadiazol-2-yloxy)-2-(trifluoromethylsulfonyloxy)benzoate has a molecular weight of 668.65 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 2-hydroxy-4-(1,3,4-thiadiazol-2-yloxy)benzoate;methyl 4-(1,3,4-thiadiazol-2-yloxy)-2-(trifluoromethylsulfonyloxy)benzoate is sourced from PubChem (CID 159738220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).