[4-[2-(4-hexylphenyl)-1,3-thiazol-5-yl]phenyl] 4-[butyl(dimethyl)silyl]butanoate

C31H43NO2SSi — CID 19757578

IUPAC[4-[2-(4-hexylphenyl)-1,3-thiazol-5-yl]phenyl] 4-[butyl(dimethyl)silyl]butanoate
SMILESCCCCCCc1ccc(-c2ncc(-c3ccc(OC(=O)CCC[Si](C)(C)CCCC)cc3)s2)cc1
InChIInChI=1S/C31H43NO2SSi/c1-5-7-9-10-12-25-14-16-27(17-15-25)31-32-24-29(35-31)26-18-20-28(21-19-26)34-30(33)13-11-23-36(3,4)22-8-6-2/h14-21,24H,5-13,22-23H2,1-4H3
InChIKeyXLGTVWNCKFMXQP-UHFFFAOYSA-N
MW521.84 g/mol
LogP9.79
Rot. Bonds15

About [4-[2-(4-hexylphenyl)-1,3-thiazol-5-yl]phenyl] 4-[butyl(dimethyl)silyl]butanoate

[4-[2-(4-hexylphenyl)-1,3-thiazol-5-yl]phenyl] 4-[butyl(dimethyl)silyl]butanoate (PubChem CID 19757578) has the molecular formula C31H43NO2SSi and a molecular weight of 521.84 g/mol. Its IUPAC name is [4-[2-(4-hexylphenyl)-1,3-thiazol-5-yl]phenyl] 4-[butyl(dimethyl)silyl]butanoate.

Molecular Properties

Compound Name[4-[2-(4-hexylphenyl)-1,3-thiazol-5-yl]phenyl] 4-[butyl(dimethyl)silyl]butanoate
PubChem CID19757578
Molecular FormulaC31H43NO2SSi
Molecular Weight521.84 g/mol
Exact Mass521.28
IUPAC Name[4-[2-(4-hexylphenyl)-1,3-thiazol-5-yl]phenyl] 4-[butyl(dimethyl)silyl]butanoate
SMILESCCCCCCc1ccc(-c2ncc(-c3ccc(OC(=O)CCC[Si](C)(C)CCCC)cc3)s2)cc1
InChIInChI=1S/C31H43NO2SSi/c1-5-7-9-10-12-25-14-16-27(17-15-25)31-32-24-29(35-31)26-18-20-28(21-19-26)34-30(33)13-11-23-36(3,4)22-8-6-2/h14-21,24H,5-13,22-23H2,1-4H3
InChIKeyXLGTVWNCKFMXQP-UHFFFAOYSA-N
XLogP9.79
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.84
LogP ≤ 59.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(4-octylphenyl)-1,3-thiazol-5-yl]phenyl] nonanoate
CID 23354791
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
4-[2-(4-hexylphenyl)-1,3-thiazol-5-yl]phenol
CID 23354762
[4-(5-heptyl-2-pyridinyl)phenyl] dodecanoate
CID 18954347
(4-hexadecylphenyl) dodecanoate
CID 70230954
[4-(5-pentyl-2-pyridinyl)phenyl] pentanoate
CID 70428715
[2-(4-undecylphenyl)pyrimidin-5-yl] tridecanoate
CID 23055815
[2-(4-hexylphenyl)pyrimidin-5-yl] dodecanoate
CID 23055799
[2-(4-dodecylphenyl)pyrimidin-5-yl] decanoate
CID 23055873
[4-[2-[4-[(E)-oct-2-enoyl]oxyphenyl]-1,3-thiazol-5-yl]phenyl] (E)-oct-2-enoate
CID 23432034
[4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenyl] 7-methylnonanoate
CID 19866198

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-hexylphenyl)-1,3-thiazol-5-yl]phenyl] 4-[butyl(dimethyl)silyl]butanoate?
The IUPAC name of [4-[2-(4-hexylphenyl)-1,3-thiazol-5-yl]phenyl] 4-[butyl(dimethyl)silyl]butanoate (CID 19757578) is [4-[2-(4-hexylphenyl)-1,3-thiazol-5-yl]phenyl] 4-[butyl(dimethyl)silyl]butanoate.
What is the SMILES notation for [4-[2-(4-hexylphenyl)-1,3-thiazol-5-yl]phenyl] 4-[butyl(dimethyl)silyl]butanoate?
The canonical SMILES for [4-[2-(4-hexylphenyl)-1,3-thiazol-5-yl]phenyl] 4-[butyl(dimethyl)silyl]butanoate is CCCCCCc1ccc(-c2ncc(-c3ccc(OC(=O)CCC[Si](C)(C)CCCC)cc3)s2)cc1.
What is the InChIKey of [4-[2-(4-hexylphenyl)-1,3-thiazol-5-yl]phenyl] 4-[butyl(dimethyl)silyl]butanoate?
The InChIKey is XLGTVWNCKFMXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43NO2SSi/c1-5-7-9-10-12-25-14-16-27(17-15-25)31-32-24-29(35-31)26-18-20-28(21-19-26)34-30(33)13-11-23-36(3,4)22-8-6-2/h14-21,24H,5-13,22-23H2,1-4H3.
What are the key properties of [4-[2-(4-hexylphenyl)-1,3-thiazol-5-yl]phenyl] 4-[butyl(dimethyl)silyl]butanoate?
[4-[2-(4-hexylphenyl)-1,3-thiazol-5-yl]phenyl] 4-[butyl(dimethyl)silyl]butanoate has a molecular weight of 521.84 g/mol, XLogP of 9.79, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-hexylphenyl)-1,3-thiazol-5-yl]phenyl] 4-[butyl(dimethyl)silyl]butanoate is sourced from PubChem (CID 19757578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).