2,5-bis[4-[(E)-hept-2-enoxy]phenyl]-1,3-thiazole

C29H35NO2S — CID 23432308

IUPAC2,5-bis[4-[(E)-hept-2-enoxy]phenyl]-1,3-thiazole
SMILESCCCC/C=C/COc1ccc(-c2cnc(-c3ccc(OC/C=C/CCCC)cc3)s2)cc1
InChIInChI=1S/C29H35NO2S/c1-3-5-7-9-11-21-31-26-17-13-24(14-18-26)28-23-30-29(33-28)25-15-19-27(20-16-25)32-22-12-10-8-6-4-2/h9-20,23H,3-8,21-22H2,1-2H3/b11-9+,12-10+
InChIKeyUWDFPXDUCHOZAB-WGDLNXRISA-N
MW461.67 g/mol
LogP8.73
Rot. Bonds14

About 2,5-bis[4-[(E)-hept-2-enoxy]phenyl]-1,3-thiazole

2,5-bis[4-[(E)-hept-2-enoxy]phenyl]-1,3-thiazole (PubChem CID 23432308) has the molecular formula C29H35NO2S and a molecular weight of 461.67 g/mol. Its IUPAC name is 2,5-bis[4-[(E)-hept-2-enoxy]phenyl]-1,3-thiazole.

Molecular Properties

Compound Name2,5-bis[4-[(E)-hept-2-enoxy]phenyl]-1,3-thiazole
PubChem CID23432308
Molecular FormulaC29H35NO2S
Molecular Weight461.67 g/mol
Exact Mass461.24
IUPAC Name2,5-bis[4-[(E)-hept-2-enoxy]phenyl]-1,3-thiazole
SMILESCCCC/C=C/COc1ccc(-c2cnc(-c3ccc(OC/C=C/CCCC)cc3)s2)cc1
InChIInChI=1S/C29H35NO2S/c1-3-5-7-9-11-21-31-26-17-13-24(14-18-26)28-23-30-29(33-28)25-15-19-27(20-16-25)32-22-12-10-8-6-4-2/h9-20,23H,3-8,21-22H2,1-2H3/b11-9+,12-10+
InChIKeyUWDFPXDUCHOZAB-WGDLNXRISA-N
XLogP8.73
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.67
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-[4-[(E)-oct-2-enoyl]oxyphenyl]-1,3-thiazol-5-yl]phenyl] (E)-oct-2-enoate
CID 23432034
2-[4-(4-hept-2-enoxyphenyl)phenyl]-5-pentyl-1,3,4-thiadiazole
CID 54061444
2-[4-[(E)-pent-2-enoxy]phenyl]-5-propyl-1,3-thiazole
CID 23432042
2-butyl-5-(4-hex-2-enoxyphenyl)thiophene
CID 54517967
2-(4-hexylphenyl)-5-(4-nonylphenyl)-1,3-thiazole
CID 15332709
3-[4-[2-(4-hexylphenyl)-1,3-thiazol-5-yl]phenoxy]propyl-trimethylsilane
CID 19757573
2-[4-[(E)-hex-2-enoxy]phenyl]-5-propyl-1,3,4-thiadiazole
CID 23432245
2-[4-[(E)-hex-4-enoxy]phenyl]-5-propyl-1,3-thiazole
CID 23432183
2-ethyl-5-[4-[(E)-pent-2-enoxy]phenyl]-1,3,4-thiadiazole
CID 23432090
5-[(E)-dodec-2-enoxy]-2-[4-(4-pentoxybutoxy)phenyl]pyrimidine
CID 67681607
2-[4-(4-hexoxybutoxy)phenyl]-5-non-2-enoxypyrimidine
CID 54389257
2-[4-[(E)-pent-2-enoxy]phenyl]-5-pentylthiophene
CID 23432248

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[4-[(E)-hept-2-enoxy]phenyl]-1,3-thiazole?
The IUPAC name of 2,5-bis[4-[(E)-hept-2-enoxy]phenyl]-1,3-thiazole (CID 23432308) is 2,5-bis[4-[(E)-hept-2-enoxy]phenyl]-1,3-thiazole.
What is the SMILES notation for 2,5-bis[4-[(E)-hept-2-enoxy]phenyl]-1,3-thiazole?
The canonical SMILES for 2,5-bis[4-[(E)-hept-2-enoxy]phenyl]-1,3-thiazole is CCCC/C=C/COc1ccc(-c2cnc(-c3ccc(OC/C=C/CCCC)cc3)s2)cc1.
What is the InChIKey of 2,5-bis[4-[(E)-hept-2-enoxy]phenyl]-1,3-thiazole?
The InChIKey is UWDFPXDUCHOZAB-WGDLNXRISA-N. The full InChI is InChI=1S/C29H35NO2S/c1-3-5-7-9-11-21-31-26-17-13-24(14-18-26)28-23-30-29(33-28)25-15-19-27(20-16-25)32-22-12-10-8-6-4-2/h9-20,23H,3-8,21-22H2,1-2H3/b11-9+,12-10+.
What are the key properties of 2,5-bis[4-[(E)-hept-2-enoxy]phenyl]-1,3-thiazole?
2,5-bis[4-[(E)-hept-2-enoxy]phenyl]-1,3-thiazole has a molecular weight of 461.67 g/mol, XLogP of 8.73, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[4-[(E)-hept-2-enoxy]phenyl]-1,3-thiazole is sourced from PubChem (CID 23432308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).