ethyl 6-(4,5-diphenyl-1,3-thiazol-2-yl)hexanoate

C23H25NO2S — CID 69005381

IUPACethyl 6-(4,5-diphenyl-1,3-thiazol-2-yl)hexanoate
SMILESCCOC(=O)CCCCCc1nc(-c2ccccc2)c(-c2ccccc2)s1
InChIInChI=1S/C23H25NO2S/c1-2-26-21(25)17-11-5-10-16-20-24-22(18-12-6-3-7-13-18)23(27-20)19-14-8-4-9-15-19/h3-4,6-9,12-15H,2,5,10-11,16-17H2,1H3
InChIKeyVHKDYQYGZVDBJT-UHFFFAOYSA-N
MW379.53 g/mol
LogP6.14
Rot. Bonds9

About ethyl 6-(4,5-diphenyl-1,3-thiazol-2-yl)hexanoate

ethyl 6-(4,5-diphenyl-1,3-thiazol-2-yl)hexanoate (PubChem CID 69005381) has the molecular formula C23H25NO2S and a molecular weight of 379.53 g/mol. Its IUPAC name is ethyl 6-(4,5-diphenyl-1,3-thiazol-2-yl)hexanoate.

Molecular Properties

Compound Nameethyl 6-(4,5-diphenyl-1,3-thiazol-2-yl)hexanoate
PubChem CID69005381
Molecular FormulaC23H25NO2S
Molecular Weight379.53 g/mol
Exact Mass379.16
IUPAC Nameethyl 6-(4,5-diphenyl-1,3-thiazol-2-yl)hexanoate
SMILESCCOC(=O)CCCCCc1nc(-c2ccccc2)c(-c2ccccc2)s1
InChIInChI=1S/C23H25NO2S/c1-2-26-21(25)17-11-5-10-16-20-24-22(18-12-6-3-7-13-18)23(27-20)19-14-8-4-9-15-19/h3-4,6-9,12-15H,2,5,10-11,16-17H2,1H3
InChIKeyVHKDYQYGZVDBJT-UHFFFAOYSA-N
XLogP6.14
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.53
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[4-(4-chlorophenyl)-5-phenyl-1,3-thiazol-2-yl]-N-hydroxyhexanamide
CID 11553120
ethyl 4,5-diphenyl-1,3-thiazole-2-carboxylate
CID 66524921
ethyl 5-(3-phenylphenyl)pentanoate
CID 146915917
ethyl 7-(2-methyl-4,5-diphenylimidazol-1-yl)heptanoate
CID 59926126
ethyl 6-[5-(4-chlorophenyl)-4-phenyl-1,3-oxazol-2-yl]hexanoate
CID 69007578
ethyl 11-(4-ethyl-6-phenylpyridazin-3-yl)undecanoate
CID 11474967
ethyl 7-[3-(methylamino)-5-phenylthiophen-2-yl]heptanoate
CID 10860899
ethyl 2-(2-bromoethyl)-5-phenyl-1,3-thiazole-4-carboxylate
CID 174600643
N-[(4,5-diphenyl-1,3-thiazol-2-yl)methyl]ethanamine
CID 62543017
ethyl 12-pyridin-2-yldodecanoate
CID 3298183
ethyl 17-(2-aminophenyl)heptadecanoate
CID 21163280
4-phenyl-2-propyl-1,3-thiazole-5-carboxylic acid
CID 79015048

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4,5-diphenyl-1,3-thiazol-2-yl)hexanoate?
The IUPAC name of ethyl 6-(4,5-diphenyl-1,3-thiazol-2-yl)hexanoate (CID 69005381) is ethyl 6-(4,5-diphenyl-1,3-thiazol-2-yl)hexanoate.
What is the SMILES notation for ethyl 6-(4,5-diphenyl-1,3-thiazol-2-yl)hexanoate?
The canonical SMILES for ethyl 6-(4,5-diphenyl-1,3-thiazol-2-yl)hexanoate is CCOC(=O)CCCCCc1nc(-c2ccccc2)c(-c2ccccc2)s1.
What is the InChIKey of ethyl 6-(4,5-diphenyl-1,3-thiazol-2-yl)hexanoate?
The InChIKey is VHKDYQYGZVDBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO2S/c1-2-26-21(25)17-11-5-10-16-20-24-22(18-12-6-3-7-13-18)23(27-20)19-14-8-4-9-15-19/h3-4,6-9,12-15H,2,5,10-11,16-17H2,1H3.
What are the key properties of ethyl 6-(4,5-diphenyl-1,3-thiazol-2-yl)hexanoate?
ethyl 6-(4,5-diphenyl-1,3-thiazol-2-yl)hexanoate has a molecular weight of 379.53 g/mol, XLogP of 6.14, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4,5-diphenyl-1,3-thiazol-2-yl)hexanoate is sourced from PubChem (CID 69005381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).