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

C17H20N2O2S — CID 23432266

IUPAC[4-(5-propyl-1,3,4-thiadiazol-2-yl)phenyl] (E)-hex-4-enoate
SMILESC/C=C/CCC(=O)Oc1ccc(-c2nnc(CCC)s2)cc1
InChIInChI=1S/C17H20N2O2S/c1-3-5-6-8-16(20)21-14-11-9-13(10-12-14)17-19-18-15(22-17)7-4-2/h3,5,9-12H,4,6-8H2,1-2H3/b5-3+
InChIKeyHORCJFXGBONVFM-HWKANZROSA-N
MW316.43 g/mol
LogP4.42
Rot. Bonds7

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

[4-(5-propyl-1,3,4-thiadiazol-2-yl)phenyl] (E)-hex-4-enoate (PubChem CID 23432266) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is [4-(5-propyl-1,3,4-thiadiazol-2-yl)phenyl] (E)-hex-4-enoate.

Molecular Properties

Compound Name[4-(5-propyl-1,3,4-thiadiazol-2-yl)phenyl] (E)-hex-4-enoate
PubChem CID23432266
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name[4-(5-propyl-1,3,4-thiadiazol-2-yl)phenyl] (E)-hex-4-enoate
SMILESC/C=C/CCC(=O)Oc1ccc(-c2nnc(CCC)s2)cc1
InChIInChI=1S/C17H20N2O2S/c1-3-5-6-8-16(20)21-14-11-9-13(10-12-14)17-19-18-15(22-17)7-4-2/h3,5,9-12H,4,6-8H2,1-2H3/b5-3+
InChIKeyHORCJFXGBONVFM-HWKANZROSA-N
XLogP4.42
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 54.42
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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Related Compounds

[4-[4-(5-propyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl] (E)-hex-4-enoate
CID 23432121
[4-[4-(5-propyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl] hex-2-enoate
CID 54564112
[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-propyl-1,3,4-thiadiazol-2-yl)benzaldehyde
CID 58390902
2-propyl-5-[6-(5-propyl-1,3,4-thiadiazol-2-yl)naphthalen-2-yl]-1,3,4-thiadiazole
CID 58037272
4-hex-4-enoyloxybenzenesulfonic acid
CID 56625825
2-propyl-5-[7-(5-propyl-1,3,4-thiadiazol-2-yl)anthracen-2-yl]-1,3,4-thiadiazole
CID 58037386
3-[5-(4-ethylphenyl)-1,3,4-thiadiazol-2-yl]propanoic acid
CID 82133268
[4-[5-(1-fluoroheptyl)-1,3,4-thiadiazol-2-yl]phenyl] undecanoate
CID 67921119
2-[4-(4-hept-2-enoxyphenyl)phenyl]-5-pentyl-1,3,4-thiadiazole
CID 54061444
2-propyl-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole
CID 134955904

Frequently Asked Questions

What is the IUPAC name of [4-(5-propyl-1,3,4-thiadiazol-2-yl)phenyl] (E)-hex-4-enoate?
The IUPAC name of [4-(5-propyl-1,3,4-thiadiazol-2-yl)phenyl] (E)-hex-4-enoate (CID 23432266) is [4-(5-propyl-1,3,4-thiadiazol-2-yl)phenyl] (E)-hex-4-enoate.
What is the SMILES notation for [4-(5-propyl-1,3,4-thiadiazol-2-yl)phenyl] (E)-hex-4-enoate?
The canonical SMILES for [4-(5-propyl-1,3,4-thiadiazol-2-yl)phenyl] (E)-hex-4-enoate is C/C=C/CCC(=O)Oc1ccc(-c2nnc(CCC)s2)cc1.
What is the InChIKey of [4-(5-propyl-1,3,4-thiadiazol-2-yl)phenyl] (E)-hex-4-enoate?
The InChIKey is HORCJFXGBONVFM-HWKANZROSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-3-5-6-8-16(20)21-14-11-9-13(10-12-14)17-19-18-15(22-17)7-4-2/h3,5,9-12H,4,6-8H2,1-2H3/b5-3+.
What are the key properties of [4-(5-propyl-1,3,4-thiadiazol-2-yl)phenyl] (E)-hex-4-enoate?
[4-(5-propyl-1,3,4-thiadiazol-2-yl)phenyl] (E)-hex-4-enoate has a molecular weight of 316.43 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-propyl-1,3,4-thiadiazol-2-yl)phenyl] (E)-hex-4-enoate is sourced from PubChem (CID 23432266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).