methyl (4S,5R)-5-(5-methylthiophen-2-yl)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate

C16H15NO3S — CID 139762865

IUPACmethyl (4S,5R)-5-(5-methylthiophen-2-yl)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOC(=O)[C@H]1N=C(c2ccccc2)O[C@H]1c1ccc(C)s1
InChIInChI=1S/C16H15NO3S/c1-10-8-9-12(21-10)14-13(16(18)19-2)17-15(20-14)11-6-4-3-5-7-11/h3-9,13-14H,1-2H3/t13-,14-/m0/s1
InChIKeyJNCJJKMTVBPTCY-KBPBESRZSA-N
MW301.37 g/mol
LogP3.12
Rot. Bonds3

About methyl (4S,5R)-5-(5-methylthiophen-2-yl)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate

methyl (4S,5R)-5-(5-methylthiophen-2-yl)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 139762865) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is methyl (4S,5R)-5-(5-methylthiophen-2-yl)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5R)-5-(5-methylthiophen-2-yl)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID139762865
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Namemethyl (4S,5R)-5-(5-methylthiophen-2-yl)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOC(=O)[C@H]1N=C(c2ccccc2)O[C@H]1c1ccc(C)s1
InChIInChI=1S/C16H15NO3S/c1-10-8-9-12(21-10)14-13(16(18)19-2)17-15(20-14)11-6-4-3-5-7-11/h3-9,13-14H,1-2H3/t13-,14-/m0/s1
InChIKeyJNCJJKMTVBPTCY-KBPBESRZSA-N
XLogP3.12
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (4S,5R)-5-(5-methylthiophen-2-yl)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate with MolForge

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Related Compounds

methyl 5-(1-methylpyrrol-2-yl)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 139762781
methyl (4S,5R)-5-(5-methylfuran-2-yl)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 139762759
methyl (4S,5S)-2-(4-methoxyphenyl)-5-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 14923484
methyl 5-(5-chlorothiophen-2-yl)-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 139762891
methyl (4S,5R)-2-phenyl-5-(phenylselanylmethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 11199655
methyl (4R,5R)-2-(4-methoxyphenyl)-5-(4-methylphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 10087686
methyl (4S,5S)-5-phenyl-2-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 15833692
methyl (4R,5S)-2-(4-methoxyphenyl)-5-pyridin-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 10403226
methyl 5-[2-(aminomethyl)-4-chlorophenyl]-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate;toluene
CID 145355875
methyl (4S,5S)-2-phenyl-5-(3-phenylmethoxypropyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 11142748
methyl (4S)-4-benzyl-2-phenyl-4,5-dihydro-1,3-oxazole-5-carboxylate
CID 70260974
methyl (4S,5R)-5-(furan-2-yl)-2-(4-methoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 11289607

Frequently Asked Questions

What is the IUPAC name of methyl (4S,5R)-5-(5-methylthiophen-2-yl)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl (4S,5R)-5-(5-methylthiophen-2-yl)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 139762865) is methyl (4S,5R)-5-(5-methylthiophen-2-yl)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl (4S,5R)-5-(5-methylthiophen-2-yl)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl (4S,5R)-5-(5-methylthiophen-2-yl)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate is COC(=O)[C@H]1N=C(c2ccccc2)O[C@H]1c1ccc(C)s1.
What is the InChIKey of methyl (4S,5R)-5-(5-methylthiophen-2-yl)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is JNCJJKMTVBPTCY-KBPBESRZSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-10-8-9-12(21-10)14-13(16(18)19-2)17-15(20-14)11-6-4-3-5-7-11/h3-9,13-14H,1-2H3/t13-,14-/m0/s1.
What are the key properties of methyl (4S,5R)-5-(5-methylthiophen-2-yl)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate?
methyl (4S,5R)-5-(5-methylthiophen-2-yl)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 301.37 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5R)-5-(5-methylthiophen-2-yl)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 139762865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).