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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Related Compounds

2-[4-(4-methoxyphenyl)oxan-4-yl]-4-methyl-1,3-thiazole
CID 170068372
methyl 4-[4-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]oxan-4-yl]benzoate
CID 59160950
methyl 3-[2-[1-[4-(hydroxycarbamoyl)phenyl]cyclopropyl]-1,3-thiazol-4-yl]-2-methylimidazo[1,2-a]pyridine-7-carboxylate
CID 87514257
4-[4-(4-pyridin-3-yl-1,3-thiazol-2-yl)oxan-4-yl]benzoic acid
CID 59160922
4-[4-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazol-2-yl]oxan-4-yl]benzoic acid
CID 66619527
methyl 4-(7-oxaspiro[3.5]nonan-3-ylcarbamoyl)benzoate
CID 122276170
4-[[1-(4-methyl-1,3-thiazol-2-yl)cyclopentyl]carbamoyl]benzoic acid
CID 119185190
N-hydroxy-4-[4-[5-methyl-4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]oxan-4-yl]benzamide
CID 44623557
tert-butyl N-[2-[[4-[4-(4-ethoxy-1,3-thiazol-2-yl)oxan-4-yl]benzoyl]amino]-4-(4-fluorophenyl)phenyl]carbamate
CID 59160872
methyl 4-[1-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-4-carbonyl]amino]cyclopropyl]benzoate
CID 163364914
methyl 4-(1-hydroxycyclopentyl)benzoate
CID 130120514
methyl 4-(2-methyloxiran-2-yl)benzoate
CID 121218659

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).