(2-ethyl-1,3-thiazol-4-yl)methyl 3-(2-methoxyethoxy)benzoate

C16H19NO4S — CID 60568114

IUPAC(2-ethyl-1,3-thiazol-4-yl)methyl 3-(2-methoxyethoxy)benzoate
SMILESCCc1nc(COC(=O)c2cccc(OCCOC)c2)cs1
InChIInChI=1S/C16H19NO4S/c1-3-15-17-13(11-22-15)10-21-16(18)12-5-4-6-14(9-12)20-8-7-19-2/h4-6,9,11H,3,7-8,10H2,1-2H3
InChIKeyKKSOQONDXAGBOC-UHFFFAOYSA-N
MW321.40 g/mol
LogP3.09
Rot. Bonds8

About (2-ethyl-1,3-thiazol-4-yl)methyl 3-(2-methoxyethoxy)benzoate

(2-ethyl-1,3-thiazol-4-yl)methyl 3-(2-methoxyethoxy)benzoate (PubChem CID 60568114) has the molecular formula C16H19NO4S and a molecular weight of 321.40 g/mol. Its IUPAC name is (2-ethyl-1,3-thiazol-4-yl)methyl 3-(2-methoxyethoxy)benzoate.

Molecular Properties

Compound Name(2-ethyl-1,3-thiazol-4-yl)methyl 3-(2-methoxyethoxy)benzoate
PubChem CID60568114
Molecular FormulaC16H19NO4S
Molecular Weight321.40 g/mol
Exact Mass321.10
IUPAC Name(2-ethyl-1,3-thiazol-4-yl)methyl 3-(2-methoxyethoxy)benzoate
SMILESCCc1nc(COC(=O)c2cccc(OCCOC)c2)cs1
InChIInChI=1S/C16H19NO4S/c1-3-15-17-13(11-22-15)10-21-16(18)12-5-4-6-14(9-12)20-8-7-19-2/h4-6,9,11H,3,7-8,10H2,1-2H3
InChIKeyKKSOQONDXAGBOC-UHFFFAOYSA-N
XLogP3.09
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 53.09
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

(2-ethyl-1,3-thiazol-4-yl)methyl 3-propoxybenzoate
CID 60518626
(2-ethyl-1,3-thiazol-4-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 18165731
(2-ethyl-1,3-thiazol-4-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 24647822
[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-methoxybenzoate
CID 16522229
(2-ethyl-1,3-thiazol-4-yl)methyl 4-nitrobenzoate
CID 18165720
[(E)-but-2-enyl] 3-(2-methoxyethoxy)benzoate
CID 60568148
(2-ethyl-1,3-thiazol-4-yl)methyl 4-chloro-3-(dimethylsulfamoyl)benzoate
CID 35454192
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 2649318
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 55451437
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-(dimethylamino)benzoate
CID 7667639
[2-(3-ethylanilino)-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 39868886
(2-ethyl-1,3-thiazol-4-yl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 18166317

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-1,3-thiazol-4-yl)methyl 3-(2-methoxyethoxy)benzoate?
The IUPAC name of (2-ethyl-1,3-thiazol-4-yl)methyl 3-(2-methoxyethoxy)benzoate (CID 60568114) is (2-ethyl-1,3-thiazol-4-yl)methyl 3-(2-methoxyethoxy)benzoate.
What is the SMILES notation for (2-ethyl-1,3-thiazol-4-yl)methyl 3-(2-methoxyethoxy)benzoate?
The canonical SMILES for (2-ethyl-1,3-thiazol-4-yl)methyl 3-(2-methoxyethoxy)benzoate is CCc1nc(COC(=O)c2cccc(OCCOC)c2)cs1.
What is the InChIKey of (2-ethyl-1,3-thiazol-4-yl)methyl 3-(2-methoxyethoxy)benzoate?
The InChIKey is KKSOQONDXAGBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4S/c1-3-15-17-13(11-22-15)10-21-16(18)12-5-4-6-14(9-12)20-8-7-19-2/h4-6,9,11H,3,7-8,10H2,1-2H3.
What are the key properties of (2-ethyl-1,3-thiazol-4-yl)methyl 3-(2-methoxyethoxy)benzoate?
(2-ethyl-1,3-thiazol-4-yl)methyl 3-(2-methoxyethoxy)benzoate has a molecular weight of 321.40 g/mol, XLogP of 3.09, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-1,3-thiazol-4-yl)methyl 3-(2-methoxyethoxy)benzoate is sourced from PubChem (CID 60568114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).