bis[4-(oxiran-2-ylmethoxy)phenyl] 1,3,4-thiadiazole-2,5-dicarboxylate

C22H18N2O8S — CID 162782642

IUPACbis[4-(oxiran-2-ylmethoxy)phenyl] 1,3,4-thiadiazole-2,5-dicarboxylate
SMILESO=C(Oc1ccc(OCC2CO2)cc1)c1nnc(C(=O)Oc2ccc(OCC3CO3)cc2)s1
InChIInChI=1S/C22H18N2O8S/c25-21(31-15-5-1-13(2-6-15)27-9-17-11-29-17)19-23-24-20(33-19)22(26)32-16-7-3-14(4-8-16)28-10-18-12-30-18/h1-8,17-18H,9-12H2
InChIKeyZBZGHBNHLJVXAQ-UHFFFAOYSA-N
MW470.46 g/mol
LogP2.53
Rot. Bonds10

About bis[4-(oxiran-2-ylmethoxy)phenyl] 1,3,4-thiadiazole-2,5-dicarboxylate

bis[4-(oxiran-2-ylmethoxy)phenyl] 1,3,4-thiadiazole-2,5-dicarboxylate (PubChem CID 162782642) has the molecular formula C22H18N2O8S and a molecular weight of 470.46 g/mol. Its IUPAC name is bis[4-(oxiran-2-ylmethoxy)phenyl] 1,3,4-thiadiazole-2,5-dicarboxylate.

Molecular Properties

Compound Namebis[4-(oxiran-2-ylmethoxy)phenyl] 1,3,4-thiadiazole-2,5-dicarboxylate
PubChem CID162782642
Molecular FormulaC22H18N2O8S
Molecular Weight470.46 g/mol
Exact Mass470.08
IUPAC Namebis[4-(oxiran-2-ylmethoxy)phenyl] 1,3,4-thiadiazole-2,5-dicarboxylate
SMILESO=C(Oc1ccc(OCC2CO2)cc1)c1nnc(C(=O)Oc2ccc(OCC3CO3)cc2)s1
InChIInChI=1S/C22H18N2O8S/c25-21(31-15-5-1-13(2-6-15)27-9-17-11-29-17)19-23-24-20(33-19)22(26)32-16-7-3-14(4-8-16)28-10-18-12-30-18/h1-8,17-18H,9-12H2
InChIKeyZBZGHBNHLJVXAQ-UHFFFAOYSA-N
XLogP2.53
TPSA121.90 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.46
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

5-O-[4-[4-[4-[5-[4-(oxiran-2-ylmethoxy)phenoxy]carbonyl-1,3,4-thiadiazole-2-carbonyl]oxyphenoxy]butoxy]phenyl] 2-O-[4-(oxiran-2-ylmethoxy)phenyl] 1,3,4-thiadiazole-2,5-dicarboxylate
CID 162782621
bis[4-(oxiran-2-ylmethoxy)phenyl] benzene-1,4-dicarboxylate
CID 101169143
bis[4-(oxiran-2-ylmethoxy)phenyl] furan-2,5-dicarboxylate
CID 162782627
[4-(oxiran-2-ylmethoxy)phenyl] acetate
CID 57173964
bis[4-(oxiran-2-ylmethoxy)phenyl] 1,2-oxazole-3,5-dicarboxylate
CID 162782624
(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
[4-(oxiran-2-ylmethoxy)phenyl] 2-methylbut-2-enoate
CID 174782278
5-O-[4-[2-(oxiran-2-yl)ethyl]phenyl] 2-O-[4-(oxiran-2-ylmethoxy)phenyl] 1,3,4-oxadiazole-2,5-dicarboxylate
CID 166979257
(4-phenylphenyl) 4-(oxiran-2-ylmethoxy)benzoate
CID 100970977
[4-[4-[4-(oxiran-2-ylmethoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-(oxiran-2-ylmethoxy)benzoate
CID 102025920
bis[4-(oxiran-2-ylmethoxy)phenyl] 2,5-dimethoxybenzene-1,4-dicarboxylate
CID 101169142
[2-[4-(oxiran-2-ylmethoxy)phenyl]pyrimidin-5-yl] 4-(oxiran-2-ylmethoxy)benzoate
CID 59791065

Frequently Asked Questions

What is the IUPAC name of bis[4-(oxiran-2-ylmethoxy)phenyl] 1,3,4-thiadiazole-2,5-dicarboxylate?
The IUPAC name of bis[4-(oxiran-2-ylmethoxy)phenyl] 1,3,4-thiadiazole-2,5-dicarboxylate (CID 162782642) is bis[4-(oxiran-2-ylmethoxy)phenyl] 1,3,4-thiadiazole-2,5-dicarboxylate.
What is the SMILES notation for bis[4-(oxiran-2-ylmethoxy)phenyl] 1,3,4-thiadiazole-2,5-dicarboxylate?
The canonical SMILES for bis[4-(oxiran-2-ylmethoxy)phenyl] 1,3,4-thiadiazole-2,5-dicarboxylate is O=C(Oc1ccc(OCC2CO2)cc1)c1nnc(C(=O)Oc2ccc(OCC3CO3)cc2)s1.
What is the InChIKey of bis[4-(oxiran-2-ylmethoxy)phenyl] 1,3,4-thiadiazole-2,5-dicarboxylate?
The InChIKey is ZBZGHBNHLJVXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O8S/c25-21(31-15-5-1-13(2-6-15)27-9-17-11-29-17)19-23-24-20(33-19)22(26)32-16-7-3-14(4-8-16)28-10-18-12-30-18/h1-8,17-18H,9-12H2.
What are the key properties of bis[4-(oxiran-2-ylmethoxy)phenyl] 1,3,4-thiadiazole-2,5-dicarboxylate?
bis[4-(oxiran-2-ylmethoxy)phenyl] 1,3,4-thiadiazole-2,5-dicarboxylate has a molecular weight of 470.46 g/mol, XLogP of 2.53, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(oxiran-2-ylmethoxy)phenyl] 1,3,4-thiadiazole-2,5-dicarboxylate is sourced from PubChem (CID 162782642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).