methyl 3-(5-ethyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxybenzoate

C17H19NO4S — CID 121397743

IUPACmethyl 3-(5-ethyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxybenzoate
SMILESCCc1cnc(-c2cc(O[C@@H]3CCOC3)cc(C(=O)OC)c2)s1
InChIInChI=1S/C17H19NO4S/c1-3-15-9-18-16(23-15)11-6-12(17(19)20-2)8-14(7-11)22-13-4-5-21-10-13/h6-9,13H,3-5,10H2,1-2H3/t13-/m1/s1
InChIKeyKTKZUQVKDOPTKC-CYBMUJFWSA-N
MW333.41 g/mol
LogP3.33
Rot. Bonds5

About methyl 3-(5-ethyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxybenzoate

methyl 3-(5-ethyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxybenzoate (PubChem CID 121397743) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is methyl 3-(5-ethyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 3-(5-ethyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxybenzoate
PubChem CID121397743
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Namemethyl 3-(5-ethyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxybenzoate
SMILESCCc1cnc(-c2cc(O[C@@H]3CCOC3)cc(C(=O)OC)c2)s1
InChIInChI=1S/C17H19NO4S/c1-3-15-9-18-16(23-15)11-6-12(17(19)20-2)8-14(7-11)22-13-4-5-21-10-13/h6-9,13H,3-5,10H2,1-2H3/t13-/m1/s1
InChIKeyKTKZUQVKDOPTKC-CYBMUJFWSA-N
XLogP3.33
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-ethyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxybenzoate?
The IUPAC name of methyl 3-(5-ethyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxybenzoate (CID 121397743) is methyl 3-(5-ethyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxybenzoate.
What is the SMILES notation for methyl 3-(5-ethyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxybenzoate?
The canonical SMILES for methyl 3-(5-ethyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxybenzoate is CCc1cnc(-c2cc(O[C@@H]3CCOC3)cc(C(=O)OC)c2)s1.
What is the InChIKey of methyl 3-(5-ethyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxybenzoate?
The InChIKey is KTKZUQVKDOPTKC-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-3-15-9-18-16(23-15)11-6-12(17(19)20-2)8-14(7-11)22-13-4-5-21-10-13/h6-9,13H,3-5,10H2,1-2H3/t13-/m1/s1.
What are the key properties of methyl 3-(5-ethyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxybenzoate?
methyl 3-(5-ethyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxybenzoate has a molecular weight of 333.41 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-ethyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxybenzoate is sourced from PubChem (CID 121397743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).