methyl 4-[4-(4-hydroxy-4,5-dihydro-1,3-thiazol-2-yl)oxan-4-yl]benzoate

C16H19NO4S — CID 66619218

IUPACmethyl 4-[4-(4-hydroxy-4,5-dihydro-1,3-thiazol-2-yl)oxan-4-yl]benzoate
SMILESCOC(=O)c1ccc(C2(C3=NC(O)CS3)CCOCC2)cc1
InChIInChI=1S/C16H19NO4S/c1-20-14(19)11-2-4-12(5-3-11)16(6-8-21-9-7-16)15-17-13(18)10-22-15/h2-5,13,18H,6-10H2,1H3
InChIKeyMOQUHSAIWKRYKF-UHFFFAOYSA-N
MW321.40 g/mol
LogP1.99
Rot. Bonds3

About methyl 4-[4-(4-hydroxy-4,5-dihydro-1,3-thiazol-2-yl)oxan-4-yl]benzoate

methyl 4-[4-(4-hydroxy-4,5-dihydro-1,3-thiazol-2-yl)oxan-4-yl]benzoate (PubChem CID 66619218) has the molecular formula C16H19NO4S and a molecular weight of 321.40 g/mol. Its IUPAC name is methyl 4-[4-(4-hydroxy-4,5-dihydro-1,3-thiazol-2-yl)oxan-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(4-hydroxy-4,5-dihydro-1,3-thiazol-2-yl)oxan-4-yl]benzoate
PubChem CID66619218
Molecular FormulaC16H19NO4S
Molecular Weight321.40 g/mol
Exact Mass321.10
IUPAC Namemethyl 4-[4-(4-hydroxy-4,5-dihydro-1,3-thiazol-2-yl)oxan-4-yl]benzoate
SMILESCOC(=O)c1ccc(C2(C3=NC(O)CS3)CCOCC2)cc1
InChIInChI=1S/C16H19NO4S/c1-20-14(19)11-2-4-12(5-3-11)16(6-8-21-9-7-16)15-17-13(18)10-22-15/h2-5,13,18H,6-10H2,1H3
InChIKeyMOQUHSAIWKRYKF-UHFFFAOYSA-N
XLogP1.99
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(4-hydroxy-4,5-dihydro-1,3-thiazol-2-yl)oxan-4-yl]benzoate?
The IUPAC name of methyl 4-[4-(4-hydroxy-4,5-dihydro-1,3-thiazol-2-yl)oxan-4-yl]benzoate (CID 66619218) is methyl 4-[4-(4-hydroxy-4,5-dihydro-1,3-thiazol-2-yl)oxan-4-yl]benzoate.
What is the SMILES notation for methyl 4-[4-(4-hydroxy-4,5-dihydro-1,3-thiazol-2-yl)oxan-4-yl]benzoate?
The canonical SMILES for methyl 4-[4-(4-hydroxy-4,5-dihydro-1,3-thiazol-2-yl)oxan-4-yl]benzoate is COC(=O)c1ccc(C2(C3=NC(O)CS3)CCOCC2)cc1.
What is the InChIKey of methyl 4-[4-(4-hydroxy-4,5-dihydro-1,3-thiazol-2-yl)oxan-4-yl]benzoate?
The InChIKey is MOQUHSAIWKRYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4S/c1-20-14(19)11-2-4-12(5-3-11)16(6-8-21-9-7-16)15-17-13(18)10-22-15/h2-5,13,18H,6-10H2,1H3.
What are the key properties of methyl 4-[4-(4-hydroxy-4,5-dihydro-1,3-thiazol-2-yl)oxan-4-yl]benzoate?
methyl 4-[4-(4-hydroxy-4,5-dihydro-1,3-thiazol-2-yl)oxan-4-yl]benzoate has a molecular weight of 321.40 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(4-hydroxy-4,5-dihydro-1,3-thiazol-2-yl)oxan-4-yl]benzoate is sourced from PubChem (CID 66619218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).