[(3S,5R)-5-methyl-2-oxooxolan-3-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate

C16H15NO4S — CID 39967444

IUPAC[(3S,5R)-5-methyl-2-oxooxolan-3-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
SMILESCc1ccc(-c2nc(C(=O)O[C@H]3C[C@@H](C)OC3=O)cs2)cc1
InChIInChI=1S/C16H15NO4S/c1-9-3-5-11(6-4-9)14-17-12(8-22-14)15(18)21-13-7-10(2)20-16(13)19/h3-6,8,10,13H,7H2,1-2H3/t10-,13+/m1/s1
InChIKeyGUEKFVJEPIKXHS-MFKMUULPSA-N
MW317.37 g/mol
LogP2.98
Rot. Bonds3

About [(3S,5R)-5-methyl-2-oxooxolan-3-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate

[(3S,5R)-5-methyl-2-oxooxolan-3-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate (PubChem CID 39967444) has the molecular formula C16H15NO4S and a molecular weight of 317.37 g/mol. Its IUPAC name is [(3S,5R)-5-methyl-2-oxooxolan-3-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[(3S,5R)-5-methyl-2-oxooxolan-3-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
PubChem CID39967444
Molecular FormulaC16H15NO4S
Molecular Weight317.37 g/mol
Exact Mass317.07
IUPAC Name[(3S,5R)-5-methyl-2-oxooxolan-3-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
SMILESCc1ccc(-c2nc(C(=O)O[C@H]3C[C@@H](C)OC3=O)cs2)cc1
InChIInChI=1S/C16H15NO4S/c1-9-3-5-11(6-4-9)14-17-12(8-22-14)15(18)21-13-7-10(2)20-16(13)19/h3-6,8,10,13H,7H2,1-2H3/t10-,13+/m1/s1
InChIKeyGUEKFVJEPIKXHS-MFKMUULPSA-N
XLogP2.98
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(3S)-2-oxooxolan-3-yl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8837869
2-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid
CID 2794795
cyclohexyl 2-phenyl-1,3-thiazole-4-carboxylate
CID 60599245
[(2R)-3-oxobutan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 39967446
(3-methoxycyclohexyl) 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 78814618
(5-methyl-2-oxooxolan-3-yl) 2-phenylacetate
CID 55377308
2-[4-(4-methylphenoxy)phenyl]-1,3-thiazole-4-carboxylic acid
CID 20987125
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 7736619
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 7736678
[(3R,5S)-5-methyl-2-oxooxolan-3-yl] 2-(thiophen-3-ylmethylsulfanyl)benzoate
CID 95353246
methyl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 67325329
2-pyrazol-1-ylethyl 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 51091336

Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-5-methyl-2-oxooxolan-3-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of [(3S,5R)-5-methyl-2-oxooxolan-3-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate (CID 39967444) is [(3S,5R)-5-methyl-2-oxooxolan-3-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [(3S,5R)-5-methyl-2-oxooxolan-3-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [(3S,5R)-5-methyl-2-oxooxolan-3-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate is Cc1ccc(-c2nc(C(=O)O[C@H]3C[C@@H](C)OC3=O)cs2)cc1.
What is the InChIKey of [(3S,5R)-5-methyl-2-oxooxolan-3-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is GUEKFVJEPIKXHS-MFKMUULPSA-N. The full InChI is InChI=1S/C16H15NO4S/c1-9-3-5-11(6-4-9)14-17-12(8-22-14)15(18)21-13-7-10(2)20-16(13)19/h3-6,8,10,13H,7H2,1-2H3/t10-,13+/m1/s1.
What are the key properties of [(3S,5R)-5-methyl-2-oxooxolan-3-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate?
[(3S,5R)-5-methyl-2-oxooxolan-3-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 317.37 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-5-methyl-2-oxooxolan-3-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 39967444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).