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

C19H23NO2S — CID 23432344

IUPAC[4-(5-butyl-1,3-thiazol-2-yl)phenyl] (E)-hex-2-enoate
SMILESCCC/C=C/C(=O)Oc1ccc(-c2ncc(CCCC)s2)cc1
InChIInChI=1S/C19H23NO2S/c1-3-5-7-9-18(21)22-16-12-10-15(11-13-16)19-20-14-17(23-19)8-6-4-2/h7,9-14H,3-6,8H2,1-2H3/b9-7+
InChIKeyWULRXDLKWVBALE-VQHVLOKHSA-N
MW329.47 g/mol
LogP5.41
Rot. Bonds8

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

[4-(5-butyl-1,3-thiazol-2-yl)phenyl] (E)-hex-2-enoate (PubChem CID 23432344) has the molecular formula C19H23NO2S and a molecular weight of 329.47 g/mol. Its IUPAC name is [4-(5-butyl-1,3-thiazol-2-yl)phenyl] (E)-hex-2-enoate.

Molecular Properties

Compound Name[4-(5-butyl-1,3-thiazol-2-yl)phenyl] (E)-hex-2-enoate
PubChem CID23432344
Molecular FormulaC19H23NO2S
Molecular Weight329.47 g/mol
Exact Mass329.14
IUPAC Name[4-(5-butyl-1,3-thiazol-2-yl)phenyl] (E)-hex-2-enoate
SMILESCCC/C=C/C(=O)Oc1ccc(-c2ncc(CCCC)s2)cc1
InChIInChI=1S/C19H23NO2S/c1-3-5-7-9-18(21)22-16-12-10-15(11-13-16)19-20-14-17(23-19)8-6-4-2/h7,9-14H,3-6,8H2,1-2H3/b9-7+
InChIKeyWULRXDLKWVBALE-VQHVLOKHSA-N
XLogP5.41
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.47
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(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-[4-(5-octyl-1,3-thiazol-2-yl)phenyl]phenyl] but-2-enoate
CID 54565236
[4-[2-[4-[(E)-oct-2-enoyl]oxyphenyl]-1,3-thiazol-5-yl]phenyl] (E)-oct-2-enoate
CID 23432034
[4-[4-(5-propyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl] hex-2-enoate
CID 54564112
[4-[5-[4-[(E)-oct-2-enoyl]oxyphenyl]thiophen-2-yl]phenyl] (E)-oct-2-enoate
CID 23432211
5-butyl-2-phenyl-1,3-thiazole
CID 67548106
2-[4-[(E)-hex-4-enoxy]phenyl]-5-propyl-1,3-thiazole
CID 23432183
[5-[4-(4-pentylphenyl)phenyl]thiophen-2-yl] (E)-hex-2-enoate
CID 23432243
[4-[5-[4-[(E)-oct-2-enoyl]oxyphenyl]furan-2-yl]phenyl] (E)-oct-2-enoate
CID 23432260
2-[4-[(E)-pent-2-enoxy]phenyl]-5-propyl-1,3-thiazole
CID 23432042
[4-[4-(5-pentyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl] (E)-but-2-enoate
CID 23432310

Frequently Asked Questions

What is the IUPAC name of [4-(5-butyl-1,3-thiazol-2-yl)phenyl] (E)-hex-2-enoate?
The IUPAC name of [4-(5-butyl-1,3-thiazol-2-yl)phenyl] (E)-hex-2-enoate (CID 23432344) is [4-(5-butyl-1,3-thiazol-2-yl)phenyl] (E)-hex-2-enoate.
What is the SMILES notation for [4-(5-butyl-1,3-thiazol-2-yl)phenyl] (E)-hex-2-enoate?
The canonical SMILES for [4-(5-butyl-1,3-thiazol-2-yl)phenyl] (E)-hex-2-enoate is CCC/C=C/C(=O)Oc1ccc(-c2ncc(CCCC)s2)cc1.
What is the InChIKey of [4-(5-butyl-1,3-thiazol-2-yl)phenyl] (E)-hex-2-enoate?
The InChIKey is WULRXDLKWVBALE-VQHVLOKHSA-N. The full InChI is InChI=1S/C19H23NO2S/c1-3-5-7-9-18(21)22-16-12-10-15(11-13-16)19-20-14-17(23-19)8-6-4-2/h7,9-14H,3-6,8H2,1-2H3/b9-7+.
What are the key properties of [4-(5-butyl-1,3-thiazol-2-yl)phenyl] (E)-hex-2-enoate?
[4-(5-butyl-1,3-thiazol-2-yl)phenyl] (E)-hex-2-enoate has a molecular weight of 329.47 g/mol, XLogP of 5.41, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-butyl-1,3-thiazol-2-yl)phenyl] (E)-hex-2-enoate is sourced from PubChem (CID 23432344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).