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

C23H24N2O2S — CID 54564112

IUPAC[4-[4-(5-propyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl] hex-2-enoate
SMILESCCCC=CC(=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/h6,8-16H,3-5,7H2,1-2H3
InChIKeyZSPYJLVMTNMHMS-UHFFFAOYSA-N
MW392.52 g/mol
LogP6.09
Rot. Bonds8

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

[4-[4-(5-propyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl] hex-2-enoate (PubChem CID 54564112) 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] hex-2-enoate.

Molecular Properties

Compound Name[4-[4-(5-propyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl] hex-2-enoate
PubChem CID54564112
Molecular FormulaC23H24N2O2S
Molecular Weight392.52 g/mol
Exact Mass392.16
IUPAC Name[4-[4-(5-propyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl] hex-2-enoate
SMILESCCCC=CC(=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/h6,8-16H,3-5,7H2,1-2H3
InChIKeyZSPYJLVMTNMHMS-UHFFFAOYSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[4-(5-propyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl] (E)-hex-4-enoate
CID 23432121
[4-(5-propyl-1,3,4-thiadiazol-2-yl)phenyl] (E)-hex-4-enoate
CID 23432266
[4-[4-(5-pentyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl] (E)-but-2-enoate
CID 23432310
2-[4-[(E)-hex-2-enoxy]phenyl]-5-propyl-1,3,4-thiadiazole
CID 23432245
[4-(5-butyl-1,3-thiazol-2-yl)phenyl] (E)-hex-2-enoate
CID 23432344
[4-(5-octyl-1,3-thiazol-2-yl)phenyl] (E)-hex-2-enoate
CID 23432060
[4-(5-propyl-1,3-thiazol-2-yl)phenyl] pent-2-enoate
CID 54450667
4-(5-propyl-1,3,4-thiadiazol-2-yl)benzaldehyde
CID 58390902
[4-[2-[4-[(E)-oct-2-enoyl]oxyphenyl]-1,3-thiazol-5-yl]phenyl] (E)-oct-2-enoate
CID 23432034
[5-[4-(4-pentylphenyl)phenyl]thiophen-2-yl] (E)-hex-2-enoate
CID 23432243
2-propyl-5-[6-(5-propyl-1,3,4-thiadiazol-2-yl)naphthalen-2-yl]-1,3,4-thiadiazole
CID 58037272
[4-[5-[4-[(E)-oct-2-enoyl]oxyphenyl]thiophen-2-yl]phenyl] (E)-oct-2-enoate
CID 23432211

Frequently Asked Questions

What is the IUPAC name of [4-[4-(5-propyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl] hex-2-enoate?
The IUPAC name of [4-[4-(5-propyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl] hex-2-enoate (CID 54564112) is [4-[4-(5-propyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl] hex-2-enoate.
What is the SMILES notation for [4-[4-(5-propyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl] hex-2-enoate?
The canonical SMILES for [4-[4-(5-propyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl] hex-2-enoate is CCCC=CC(=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] hex-2-enoate?
The InChIKey is ZSPYJLVMTNMHMS-UHFFFAOYSA-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/h6,8-16H,3-5,7H2,1-2H3.
What are the key properties of [4-[4-(5-propyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl] hex-2-enoate?
[4-[4-(5-propyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl] hex-2-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] hex-2-enoate is sourced from PubChem (CID 54564112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).