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

C42H34N4O14S2 — CID 162782621

IUPAC5-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
SMILESO=C(Oc1ccc(OCCCCOc2ccc(OC(=O)c3nnc(C(=O)Oc4ccc(OCC5CO5)cc4)s3)cc2)cc1)c1nnc(C(=O)Oc2ccc(OCC3CO3)cc2)s1
InChIInChI=1S/C42H34N4O14S2/c47-39(35-43-45-37(61-35)41(49)59-31-15-7-27(8-16-31)53-21-33-23-55-33)57-29-11-3-25(4-12-29)51-19-1-2-20-52-26-5-13-30(14-6-26)58-40(48)36-44-46-38(62-36)42(50)60-32-17-9-28(10-18-32)54-22-34-24-56-34/h3-18,33-34H,1-2,19-24H2
InChIKeyVKMHDDQZFMFAOD-UHFFFAOYSA-N
MW882.88 g/mol
LogP6.06
Rot. Bonds21

About 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

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 (PubChem CID 162782621) has the molecular formula C42H34N4O14S2 and a molecular weight of 882.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID162782621
Molecular FormulaC42H34N4O14S2
Molecular Weight882.88 g/mol
Exact Mass882.15
IUPAC Name5-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
SMILESO=C(Oc1ccc(OCCCCOc2ccc(OC(=O)c3nnc(C(=O)Oc4ccc(OCC5CO5)cc4)s3)cc2)cc1)c1nnc(C(=O)Oc2ccc(OCC3CO3)cc2)s1
InChIInChI=1S/C42H34N4O14S2/c47-39(35-43-45-37(61-35)41(49)59-31-15-7-27(8-16-31)53-21-33-23-55-33)57-29-11-3-25(4-12-29)51-19-1-2-20-52-26-5-13-30(14-6-26)58-40(48)36-44-46-38(62-36)42(50)60-32-17-9-28(10-18-32)54-22-34-24-56-34/h3-18,33-34H,1-2,19-24H2
InChIKeyVKMHDDQZFMFAOD-UHFFFAOYSA-N
XLogP6.06
TPSA218.74 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds21
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500882.88
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

bis[4-(oxiran-2-ylmethoxy)phenyl] 1,3,4-thiadiazole-2,5-dicarboxylate
CID 162782642
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
6-[4-(oxiran-2-ylmethoxy)benzoyl]oxyhexyl 4-(oxiran-2-ylmethoxy)benzoate
CID 102495906
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
2-[4-(oxiran-2-ylmethoxy)phenyl]-5-[4-[4-[4-[5-[4-(oxiran-2-ylmethoxy)phenyl]-1,3,4-oxadiazol-2-yl]phenoxy]butoxy]phenyl]-1,3,4-oxadiazole
CID 162782611
[4-[2-(oxiran-2-yl)ethoxy]phenyl] 4-[4-(oxiran-2-yl)butoxy]benzoate
CID 101068364
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Oc1ccc(OCCCCOc2ccc(OC(=O)c3nnc(C(=O)Oc4ccc(OCC5CO5)cc4)s3)cc2)cc1)c1nnc(C(=O)Oc2ccc(OCC3CO3)cc2)s1.
What is the InChIKey of 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?
The InChIKey is VKMHDDQZFMFAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34N4O14S2/c47-39(35-43-45-37(61-35)41(49)59-31-15-7-27(8-16-31)53-21-33-23-55-33)57-29-11-3-25(4-12-29)51-19-1-2-20-52-26-5-13-30(14-6-26)58-40(48)36-44-46-38(62-36)42(50)60-32-17-9-28(10-18-32)54-22-34-24-56-34/h3-18,33-34H,1-2,19-24H2.
What are the key properties of 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?
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 has a molecular weight of 882.88 g/mol, XLogP of 6.06, 21 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162782621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).