ethyl 4-[4-(1-adamantyl)-1,3-thiazol-2-yl]benzoate

C22H25NO2S — CID 170872139

IUPACethyl 4-[4-(1-adamantyl)-1,3-thiazol-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2nc(C34CC5CC(CC(C5)C3)C4)cs2)cc1
InChIInChI=1S/C22H25NO2S/c1-2-25-21(24)18-5-3-17(4-6-18)20-23-19(13-26-20)22-10-14-7-15(11-22)9-16(8-14)12-22/h3-6,13-16H,2,7-12H2,1H3
InChIKeyRSDIGSJENSICHN-UHFFFAOYSA-N
MW367.51 g/mol
LogP5.45
Rot. Bonds4

About ethyl 4-[4-(1-adamantyl)-1,3-thiazol-2-yl]benzoate

ethyl 4-[4-(1-adamantyl)-1,3-thiazol-2-yl]benzoate (PubChem CID 170872139) has the molecular formula C22H25NO2S and a molecular weight of 367.51 g/mol. Its IUPAC name is ethyl 4-[4-(1-adamantyl)-1,3-thiazol-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-(1-adamantyl)-1,3-thiazol-2-yl]benzoate
PubChem CID170872139
Molecular FormulaC22H25NO2S
Molecular Weight367.51 g/mol
Exact Mass367.16
IUPAC Nameethyl 4-[4-(1-adamantyl)-1,3-thiazol-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2nc(C34CC5CC(CC(C5)C3)C4)cs2)cc1
InChIInChI=1S/C22H25NO2S/c1-2-25-21(24)18-5-3-17(4-6-18)20-23-19(13-26-20)22-10-14-7-15(11-22)9-16(8-14)12-22/h3-6,13-16H,2,7-12H2,1H3
InChIKeyRSDIGSJENSICHN-UHFFFAOYSA-N
XLogP5.45
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.51
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1-adamantyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
CID 2747365
ethyl 4-[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propanoylamino]benzoate
CID 110333071
ethyl 4-(1-adamantylmethylamino)benzoate
CID 57474987
4-[4-[4-(1-adamantyl)-1,3-thiazol-2-yl]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168585735
[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 4-hydroxybenzoate
CID 7866808
ethyl 4-(1-adamantylmethylcarbamoylamino)benzoate
CID 2926457
ethyl 4-(5-chlorothiophen-3-yl)benzoate
CID 102259679
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-(1-adamantyl)-1H-pyrrole-2-carboxylate
CID 21075142
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3,5-dimethylbenzoate
CID 7749255
ethyl 4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoate
CID 53429627

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(1-adamantyl)-1,3-thiazol-2-yl]benzoate?
The IUPAC name of ethyl 4-[4-(1-adamantyl)-1,3-thiazol-2-yl]benzoate (CID 170872139) is ethyl 4-[4-(1-adamantyl)-1,3-thiazol-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-(1-adamantyl)-1,3-thiazol-2-yl]benzoate?
The canonical SMILES for ethyl 4-[4-(1-adamantyl)-1,3-thiazol-2-yl]benzoate is CCOC(=O)c1ccc(-c2nc(C34CC5CC(CC(C5)C3)C4)cs2)cc1.
What is the InChIKey of ethyl 4-[4-(1-adamantyl)-1,3-thiazol-2-yl]benzoate?
The InChIKey is RSDIGSJENSICHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO2S/c1-2-25-21(24)18-5-3-17(4-6-18)20-23-19(13-26-20)22-10-14-7-15(11-22)9-16(8-14)12-22/h3-6,13-16H,2,7-12H2,1H3.
What are the key properties of ethyl 4-[4-(1-adamantyl)-1,3-thiazol-2-yl]benzoate?
ethyl 4-[4-(1-adamantyl)-1,3-thiazol-2-yl]benzoate has a molecular weight of 367.51 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(1-adamantyl)-1,3-thiazol-2-yl]benzoate is sourced from PubChem (CID 170872139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).