[4-[4-(5-propyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl] (E)-hex-4-enoate

C23H24N2O2S — CID 23432121

IUPAC[4-[4-(5-propyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl] (E)-hex-4-enoate
SMILESC/C=C/CCC(=O)Oc1ccc(-c2ccc(-c3nnc(CCC)s3)cc2)cc1
InChIInChI=1S/C23H24N2O2S/c1-3-5-6-8-22(26)27-20-15-13-18(14-16-20)17-9-11-19(12-10-17)23-25-24-21(28-23)7-4-2/h3,5,9-16H,4,6-8H2,1-2H3/b5-3+
InChIKeyKGWUWLHPYZTALR-HWKANZROSA-N
MW392.52 g/mol
LogP6.09
Rot. Bonds8

About [4-[4-(5-propyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl] (E)-hex-4-enoate

[4-[4-(5-propyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl] (E)-hex-4-enoate (PubChem CID 23432121) has the molecular formula C23H24N2O2S and a molecular weight of 392.52 g/mol. Its IUPAC name is [4-[4-(5-propyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl] (E)-hex-4-enoate.

Molecular Properties

Compound Name[4-[4-(5-propyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl] (E)-hex-4-enoate
PubChem CID23432121
Molecular FormulaC23H24N2O2S
Molecular Weight392.52 g/mol
Exact Mass392.16
IUPAC Name[4-[4-(5-propyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl] (E)-hex-4-enoate
SMILESC/C=C/CCC(=O)Oc1ccc(-c2ccc(-c3nnc(CCC)s3)cc2)cc1
InChIInChI=1S/C23H24N2O2S/c1-3-5-6-8-22(26)27-20-15-13-18(14-16-20)17-9-11-19(12-10-17)23-25-24-21(28-23)7-4-2/h3,5,9-16H,4,6-8H2,1-2H3/b5-3+
InChIKeyKGWUWLHPYZTALR-HWKANZROSA-N
XLogP6.09
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.52
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(5-propyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl] (E)-hex-4-enoate?
The IUPAC name of [4-[4-(5-propyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl] (E)-hex-4-enoate (CID 23432121) is [4-[4-(5-propyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl] (E)-hex-4-enoate.
What is the SMILES notation for [4-[4-(5-propyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl] (E)-hex-4-enoate?
The canonical SMILES for [4-[4-(5-propyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl] (E)-hex-4-enoate is C/C=C/CCC(=O)Oc1ccc(-c2ccc(-c3nnc(CCC)s3)cc2)cc1.
What is the InChIKey of [4-[4-(5-propyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl] (E)-hex-4-enoate?
The InChIKey is KGWUWLHPYZTALR-HWKANZROSA-N. The full InChI is InChI=1S/C23H24N2O2S/c1-3-5-6-8-22(26)27-20-15-13-18(14-16-20)17-9-11-19(12-10-17)23-25-24-21(28-23)7-4-2/h3,5,9-16H,4,6-8H2,1-2H3/b5-3+.
What are the key properties of [4-[4-(5-propyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl] (E)-hex-4-enoate?
[4-[4-(5-propyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl] (E)-hex-4-enoate has a molecular weight of 392.52 g/mol, XLogP of 6.09, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(5-propyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl] (E)-hex-4-enoate is sourced from PubChem (CID 23432121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).