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

C17H19NO3S — CID 170068398

IUPACmethyl 4-[4-(4-methyl-1,3-thiazol-2-yl)oxan-4-yl]benzoate
SMILESCOC(=O)c1ccc(C2(c3nc(C)cs3)CCOCC2)cc1
InChIInChI=1S/C17H19NO3S/c1-12-11-22-16(18-12)17(7-9-21-10-8-17)14-5-3-13(4-6-14)15(19)20-2/h3-6,11H,7-10H2,1-2H3
InChIKeyVIPBQBAIELTCOF-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.33
Rot. Bonds3

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

methyl 4-[4-(4-methyl-1,3-thiazol-2-yl)oxan-4-yl]benzoate (PubChem CID 170068398) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is methyl 4-[4-(4-methyl-1,3-thiazol-2-yl)oxan-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(4-methyl-1,3-thiazol-2-yl)oxan-4-yl]benzoate
PubChem CID170068398
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Namemethyl 4-[4-(4-methyl-1,3-thiazol-2-yl)oxan-4-yl]benzoate
SMILESCOC(=O)c1ccc(C2(c3nc(C)cs3)CCOCC2)cc1
InChIInChI=1S/C17H19NO3S/c1-12-11-22-16(18-12)17(7-9-21-10-8-17)14-5-3-13(4-6-14)15(19)20-2/h3-6,11H,7-10H2,1-2H3
InChIKeyVIPBQBAIELTCOF-UHFFFAOYSA-N
XLogP3.33
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(4-methyl-1,3-thiazol-2-yl)oxan-4-yl]benzoate?
The IUPAC name of methyl 4-[4-(4-methyl-1,3-thiazol-2-yl)oxan-4-yl]benzoate (CID 170068398) is methyl 4-[4-(4-methyl-1,3-thiazol-2-yl)oxan-4-yl]benzoate.
What is the SMILES notation for methyl 4-[4-(4-methyl-1,3-thiazol-2-yl)oxan-4-yl]benzoate?
The canonical SMILES for methyl 4-[4-(4-methyl-1,3-thiazol-2-yl)oxan-4-yl]benzoate is COC(=O)c1ccc(C2(c3nc(C)cs3)CCOCC2)cc1.
What is the InChIKey of methyl 4-[4-(4-methyl-1,3-thiazol-2-yl)oxan-4-yl]benzoate?
The InChIKey is VIPBQBAIELTCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-12-11-22-16(18-12)17(7-9-21-10-8-17)14-5-3-13(4-6-14)15(19)20-2/h3-6,11H,7-10H2,1-2H3.
What are the key properties of methyl 4-[4-(4-methyl-1,3-thiazol-2-yl)oxan-4-yl]benzoate?
methyl 4-[4-(4-methyl-1,3-thiazol-2-yl)oxan-4-yl]benzoate has a molecular weight of 317.41 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(4-methyl-1,3-thiazol-2-yl)oxan-4-yl]benzoate is sourced from PubChem (CID 170068398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).