[4-[2-(4-octylphenyl)-1,3-thiazol-5-yl]phenyl] nonanoate

C32H43NO2S — CID 23354791

IUPAC[4-[2-(4-octylphenyl)-1,3-thiazol-5-yl]phenyl] nonanoate
SMILESCCCCCCCCC(=O)Oc1ccc(-c2cnc(-c3ccc(CCCCCCCC)cc3)s2)cc1
InChIInChI=1S/C32H43NO2S/c1-3-5-7-9-11-13-15-26-17-19-28(20-18-26)32-33-25-30(36-32)27-21-23-29(24-22-27)35-31(34)16-14-12-10-8-6-4-2/h17-25H,3-16H2,1-2H3
InChIKeyMCIDSAOYDCJMNI-UHFFFAOYSA-N
MW505.77 g/mol
LogP10.04
Rot. Bonds17

About [4-[2-(4-octylphenyl)-1,3-thiazol-5-yl]phenyl] nonanoate

[4-[2-(4-octylphenyl)-1,3-thiazol-5-yl]phenyl] nonanoate (PubChem CID 23354791) has the molecular formula C32H43NO2S and a molecular weight of 505.77 g/mol. Its IUPAC name is [4-[2-(4-octylphenyl)-1,3-thiazol-5-yl]phenyl] nonanoate.

Molecular Properties

Compound Name[4-[2-(4-octylphenyl)-1,3-thiazol-5-yl]phenyl] nonanoate
PubChem CID23354791
Molecular FormulaC32H43NO2S
Molecular Weight505.77 g/mol
Exact Mass505.30
IUPAC Name[4-[2-(4-octylphenyl)-1,3-thiazol-5-yl]phenyl] nonanoate
SMILESCCCCCCCCC(=O)Oc1ccc(-c2cnc(-c3ccc(CCCCCCCC)cc3)s2)cc1
InChIInChI=1S/C32H43NO2S/c1-3-5-7-9-11-13-15-26-17-19-28(20-18-26)32-33-25-30(36-32)27-21-23-29(24-22-27)35-31(34)16-14-12-10-8-6-4-2/h17-25H,3-16H2,1-2H3
InChIKeyMCIDSAOYDCJMNI-UHFFFAOYSA-N
XLogP10.04
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.77
LogP ≤ 510.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(4-hexylphenyl)-1,3-thiazol-5-yl]phenyl] 4-[butyl(dimethyl)silyl]butanoate
CID 19757578
2-(4-hexylphenyl)-5-(4-nonylphenyl)-1,3-thiazole
CID 15332709
(4-hexadecylphenyl) dodecanoate
CID 70230954
[4-(5-heptyl-2-pyridinyl)phenyl] dodecanoate
CID 18954347
4-[2-(4-hexylphenyl)-1,3-thiazol-5-yl]phenol
CID 23354762
[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-(5-pentyl-2-pyridinyl)phenyl] pentanoate
CID 70428715
3-[4-[2-(4-hexylphenyl)-1,3-thiazol-5-yl]phenoxy]propyl-trimethylsilane
CID 19757573
[4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenyl] 7-methylnonanoate
CID 19866198
[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenyl] 6-methylnonanoate
CID 19866265

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-octylphenyl)-1,3-thiazol-5-yl]phenyl] nonanoate?
The IUPAC name of [4-[2-(4-octylphenyl)-1,3-thiazol-5-yl]phenyl] nonanoate (CID 23354791) is [4-[2-(4-octylphenyl)-1,3-thiazol-5-yl]phenyl] nonanoate.
What is the SMILES notation for [4-[2-(4-octylphenyl)-1,3-thiazol-5-yl]phenyl] nonanoate?
The canonical SMILES for [4-[2-(4-octylphenyl)-1,3-thiazol-5-yl]phenyl] nonanoate is CCCCCCCCC(=O)Oc1ccc(-c2cnc(-c3ccc(CCCCCCCC)cc3)s2)cc1.
What is the InChIKey of [4-[2-(4-octylphenyl)-1,3-thiazol-5-yl]phenyl] nonanoate?
The InChIKey is MCIDSAOYDCJMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43NO2S/c1-3-5-7-9-11-13-15-26-17-19-28(20-18-26)32-33-25-30(36-32)27-21-23-29(24-22-27)35-31(34)16-14-12-10-8-6-4-2/h17-25H,3-16H2,1-2H3.
What are the key properties of [4-[2-(4-octylphenyl)-1,3-thiazol-5-yl]phenyl] nonanoate?
[4-[2-(4-octylphenyl)-1,3-thiazol-5-yl]phenyl] nonanoate has a molecular weight of 505.77 g/mol, XLogP of 10.04, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-octylphenyl)-1,3-thiazol-5-yl]phenyl] nonanoate is sourced from PubChem (CID 23354791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).