(2-ethoxy-3-hexadecoxypropyl) 4-(2H-1,3-thiazol-3-ylmethyl)benzoate

C32H53NO4S — CID 57085569

IUPAC(2-ethoxy-3-hexadecoxypropyl) 4-(2H-1,3-thiazol-3-ylmethyl)benzoate
SMILESCCCCCCCCCCCCCCCCOCC(COC(=O)c1ccc(CN2C=CSC2)cc1)OCC
InChIInChI=1S/C32H53NO4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-23-35-26-31(36-4-2)27-37-32(34)30-20-18-29(19-21-30)25-33-22-24-38-28-33/h18-22,24,31H,3-17,23,25-28H2,1-2H3
InChIKeyOGEKDORJTKMGAO-UHFFFAOYSA-N
MW547.85 g/mol
LogP8.72
Rot. Bonds24

About (2-ethoxy-3-hexadecoxypropyl) 4-(2H-1,3-thiazol-3-ylmethyl)benzoate

(2-ethoxy-3-hexadecoxypropyl) 4-(2H-1,3-thiazol-3-ylmethyl)benzoate (PubChem CID 57085569) has the molecular formula C32H53NO4S and a molecular weight of 547.85 g/mol. Its IUPAC name is (2-ethoxy-3-hexadecoxypropyl) 4-(2H-1,3-thiazol-3-ylmethyl)benzoate.

Molecular Properties

Compound Name(2-ethoxy-3-hexadecoxypropyl) 4-(2H-1,3-thiazol-3-ylmethyl)benzoate
PubChem CID57085569
Molecular FormulaC32H53NO4S
Molecular Weight547.85 g/mol
Exact Mass547.37
IUPAC Name(2-ethoxy-3-hexadecoxypropyl) 4-(2H-1,3-thiazol-3-ylmethyl)benzoate
SMILESCCCCCCCCCCCCCCCCOCC(COC(=O)c1ccc(CN2C=CSC2)cc1)OCC
InChIInChI=1S/C32H53NO4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-23-35-26-31(36-4-2)27-37-32(34)30-20-18-29(19-21-30)25-33-22-24-38-28-33/h18-22,24,31H,3-17,23,25-28H2,1-2H3
InChIKeyOGEKDORJTKMGAO-UHFFFAOYSA-N
XLogP8.72
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.85
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hexadecoxyphenyl)-4-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide
CID 173343379
[3-(3-dodecoxy-2-methylphenoxy)-2-ethoxypropyl] [4-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate
CID 57078560
N-(3-tert-butyl-2-tetradecoxyphenyl)-4-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide
CID 173343390
2-octoxyethyl 4-butylbenzoate
CID 140608616
2-hexoxyethyl 4-butylbenzoate
CID 140608518
3-(4-tetradecoxybutyl)-2H-1,3-thiazole;hydroiodide
CID 173410750
2-(2-tetradecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide
CID 173342287
(3-hexadecoxy-2-methoxypropyl) 4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzoate
CID 19743713
(3-hexadecoxy-2-methoxypropyl) 3-(2H-pyrazin-1-ylmethyl)benzoate
CID 56975752
hexadecyl 4-butylbenzoate
CID 530539
octyl 4-butylbenzoate
CID 518663
heptyl 4-butylbenzoate
CID 530533

Frequently Asked Questions

What is the IUPAC name of (2-ethoxy-3-hexadecoxypropyl) 4-(2H-1,3-thiazol-3-ylmethyl)benzoate?
The IUPAC name of (2-ethoxy-3-hexadecoxypropyl) 4-(2H-1,3-thiazol-3-ylmethyl)benzoate (CID 57085569) is (2-ethoxy-3-hexadecoxypropyl) 4-(2H-1,3-thiazol-3-ylmethyl)benzoate.
What is the SMILES notation for (2-ethoxy-3-hexadecoxypropyl) 4-(2H-1,3-thiazol-3-ylmethyl)benzoate?
The canonical SMILES for (2-ethoxy-3-hexadecoxypropyl) 4-(2H-1,3-thiazol-3-ylmethyl)benzoate is CCCCCCCCCCCCCCCCOCC(COC(=O)c1ccc(CN2C=CSC2)cc1)OCC.
What is the InChIKey of (2-ethoxy-3-hexadecoxypropyl) 4-(2H-1,3-thiazol-3-ylmethyl)benzoate?
The InChIKey is OGEKDORJTKMGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H53NO4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-23-35-26-31(36-4-2)27-37-32(34)30-20-18-29(19-21-30)25-33-22-24-38-28-33/h18-22,24,31H,3-17,23,25-28H2,1-2H3.
What are the key properties of (2-ethoxy-3-hexadecoxypropyl) 4-(2H-1,3-thiazol-3-ylmethyl)benzoate?
(2-ethoxy-3-hexadecoxypropyl) 4-(2H-1,3-thiazol-3-ylmethyl)benzoate has a molecular weight of 547.85 g/mol, XLogP of 8.72, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxy-3-hexadecoxypropyl) 4-(2H-1,3-thiazol-3-ylmethyl)benzoate is sourced from PubChem (CID 57085569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).