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

C23H24N2O2S — CID 23432310

IUPAC[4-[4-(5-pentyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)Oc1ccc(-c2ccc(-c3nnc(CCCCC)s3)cc2)cc1
InChIInChI=1S/C23H24N2O2S/c1-3-5-6-8-21-24-25-23(28-21)19-11-9-17(10-12-19)18-13-15-20(16-14-18)27-22(26)7-4-2/h4,7,9-16H,3,5-6,8H2,1-2H3/b7-4+
InChIKeyOZZNSCWKVWILLN-QPJJXVBHSA-N
MW392.52 g/mol
LogP6.09
Rot. Bonds8

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

[4-[4-(5-pentyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl] (E)-but-2-enoate (PubChem CID 23432310) has the molecular formula C23H24N2O2S and a molecular weight of 392.52 g/mol. Its IUPAC name is [4-[4-(5-pentyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl] (E)-but-2-enoate.

Molecular Properties

Compound Name[4-[4-(5-pentyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl] (E)-but-2-enoate
PubChem CID23432310
Molecular FormulaC23H24N2O2S
Molecular Weight392.52 g/mol
Exact Mass392.16
IUPAC Name[4-[4-(5-pentyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)Oc1ccc(-c2ccc(-c3nnc(CCCCC)s3)cc2)cc1
InChIInChI=1S/C23H24N2O2S/c1-3-5-6-8-21-24-25-23(28-21)19-11-9-17(10-12-19)18-13-15-20(16-14-18)27-22(26)7-4-2/h4,7,9-16H,3,5-6,8H2,1-2H3/b7-4+
InChIKeyOZZNSCWKVWILLN-QPJJXVBHSA-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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] hex-2-enoate
CID 54564112
[4-[4-(5-octyl-1,3-thiazol-2-yl)phenyl]phenyl] but-2-enoate
CID 54565236
2-[4-(4-octoxyphenyl)phenyl]-5-pentyl-1,3,4-thiadiazole
CID 14418890
[4-[4-(5-propyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl] (E)-hex-4-enoate
CID 23432121
2-(4-decoxyphenyl)-5-pentyl-1,3,4-thiadiazole
CID 18997783
2-(4-decoxyphenyl)-5-hexyl-1,3,4-thiadiazole
CID 18997761
2-(4-decoxyphenyl)-5-octyl-1,3,4-thiadiazole
CID 56978549
[4-(5-propyl-1,3,4-thiadiazol-2-yl)phenyl] (E)-hex-4-enoate
CID 23432266
2-[4-(4-hept-2-enoxyphenyl)phenyl]-5-pentyl-1,3,4-thiadiazole
CID 54061444
[4-(5-undecyl-1,3,4-thiadiazol-2-yl)phenyl] oxolane-2-carboxylate
CID 57267932
[4-(5-heptyl-1,3,4-thiadiazol-2-yl)phenyl] (2S,3R)-3-cyano-2-methylhexanoate
CID 67941421
2-butyl-5-(4-ethylphenyl)-1,3,4-thiadiazole
CID 19880000

Frequently Asked Questions

What is the IUPAC name of [4-[4-(5-pentyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl] (E)-but-2-enoate?
The IUPAC name of [4-[4-(5-pentyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl] (E)-but-2-enoate (CID 23432310) is [4-[4-(5-pentyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl] (E)-but-2-enoate.
What is the SMILES notation for [4-[4-(5-pentyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl] (E)-but-2-enoate?
The canonical SMILES for [4-[4-(5-pentyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl] (E)-but-2-enoate is C/C=C/C(=O)Oc1ccc(-c2ccc(-c3nnc(CCCCC)s3)cc2)cc1.
What is the InChIKey of [4-[4-(5-pentyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl] (E)-but-2-enoate?
The InChIKey is OZZNSCWKVWILLN-QPJJXVBHSA-N. The full InChI is InChI=1S/C23H24N2O2S/c1-3-5-6-8-21-24-25-23(28-21)19-11-9-17(10-12-19)18-13-15-20(16-14-18)27-22(26)7-4-2/h4,7,9-16H,3,5-6,8H2,1-2H3/b7-4+.
What are the key properties of [4-[4-(5-pentyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl] (E)-but-2-enoate?
[4-[4-(5-pentyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl] (E)-but-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-pentyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl] (E)-but-2-enoate is sourced from PubChem (CID 23432310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).