[4-(5-undecyl-1,3,4-thiadiazol-2-yl)phenyl] oxolane-2-carboxylate

C24H34N2O3S — CID 57267932

IUPAC[4-(5-undecyl-1,3,4-thiadiazol-2-yl)phenyl] oxolane-2-carboxylate
SMILESCCCCCCCCCCCc1nnc(-c2ccc(OC(=O)C3CCCO3)cc2)s1
InChIInChI=1S/C24H34N2O3S/c1-2-3-4-5-6-7-8-9-10-13-22-25-26-23(30-22)19-14-16-20(17-15-19)29-24(27)21-12-11-18-28-21/h14-17,21H,2-13,18H2,1H3
InChIKeyREHCZUDYNDSRGY-UHFFFAOYSA-N
MW430.61 g/mol
LogP6.36
Rot. Bonds13

About [4-(5-undecyl-1,3,4-thiadiazol-2-yl)phenyl] oxolane-2-carboxylate

[4-(5-undecyl-1,3,4-thiadiazol-2-yl)phenyl] oxolane-2-carboxylate (PubChem CID 57267932) has the molecular formula C24H34N2O3S and a molecular weight of 430.61 g/mol. Its IUPAC name is [4-(5-undecyl-1,3,4-thiadiazol-2-yl)phenyl] oxolane-2-carboxylate.

Molecular Properties

Compound Name[4-(5-undecyl-1,3,4-thiadiazol-2-yl)phenyl] oxolane-2-carboxylate
PubChem CID57267932
Molecular FormulaC24H34N2O3S
Molecular Weight430.61 g/mol
Exact Mass430.23
IUPAC Name[4-(5-undecyl-1,3,4-thiadiazol-2-yl)phenyl] oxolane-2-carboxylate
SMILESCCCCCCCCCCCc1nnc(-c2ccc(OC(=O)C3CCCO3)cc2)s1
InChIInChI=1S/C24H34N2O3S/c1-2-3-4-5-6-7-8-9-10-13-22-25-26-23(30-22)19-14-16-20(17-15-19)29-24(27)21-12-11-18-28-21/h14-17,21H,2-13,18H2,1H3
InChIKeyREHCZUDYNDSRGY-UHFFFAOYSA-N
XLogP6.36
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.61
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(5-hexylpyrimidin-2-yl)phenyl]phenyl] oxolane-2-carboxylate
CID 59933315
[4-(6-octyl-1,3-benzothiazol-2-yl)phenyl] oxolane-2-carboxylate
CID 139640932
[4-[4-(5-pentyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl] (E)-but-2-enoate
CID 23432310
2-(4-decoxyphenyl)-5-octyl-1,3,4-thiadiazole
CID 56978549
2-(4-decoxyphenyl)-5-hexyl-1,3,4-thiadiazole
CID 18997761
2-(4-decoxyphenyl)-5-pentyl-1,3,4-thiadiazole
CID 18997783
2-decyl-5-[4-[3-(2-pentylcyclohexyl)propoxy]phenyl]-1,3,4-thiadiazole
CID 67829710
[4-(4-decoxy-3-fluorophenyl)phenyl] oxolane-2-carboxylate
CID 59933324
2-[4-(4-octoxyphenyl)phenyl]-5-pentyl-1,3,4-thiadiazole
CID 14418890
[4-(5-heptyl-1,3,4-thiadiazol-2-yl)phenyl] (2S,3R)-3-cyano-2-methylhexanoate
CID 67941421
2-pentyl-5-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]-1,3,4-thiadiazole
CID 19739061
2-[4-(5-heptylpyrimidin-2-yl)phenyl]-5-hexyl-1,3,4-thiadiazole
CID 19979815

Frequently Asked Questions

What is the IUPAC name of [4-(5-undecyl-1,3,4-thiadiazol-2-yl)phenyl] oxolane-2-carboxylate?
The IUPAC name of [4-(5-undecyl-1,3,4-thiadiazol-2-yl)phenyl] oxolane-2-carboxylate (CID 57267932) is [4-(5-undecyl-1,3,4-thiadiazol-2-yl)phenyl] oxolane-2-carboxylate.
What is the SMILES notation for [4-(5-undecyl-1,3,4-thiadiazol-2-yl)phenyl] oxolane-2-carboxylate?
The canonical SMILES for [4-(5-undecyl-1,3,4-thiadiazol-2-yl)phenyl] oxolane-2-carboxylate is CCCCCCCCCCCc1nnc(-c2ccc(OC(=O)C3CCCO3)cc2)s1.
What is the InChIKey of [4-(5-undecyl-1,3,4-thiadiazol-2-yl)phenyl] oxolane-2-carboxylate?
The InChIKey is REHCZUDYNDSRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O3S/c1-2-3-4-5-6-7-8-9-10-13-22-25-26-23(30-22)19-14-16-20(17-15-19)29-24(27)21-12-11-18-28-21/h14-17,21H,2-13,18H2,1H3.
What are the key properties of [4-(5-undecyl-1,3,4-thiadiazol-2-yl)phenyl] oxolane-2-carboxylate?
[4-(5-undecyl-1,3,4-thiadiazol-2-yl)phenyl] oxolane-2-carboxylate has a molecular weight of 430.61 g/mol, XLogP of 6.36, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-undecyl-1,3,4-thiadiazol-2-yl)phenyl] oxolane-2-carboxylate is sourced from PubChem (CID 57267932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).