methyl (4R)-5,5-dimethyl-2-phenyl-4H-1,3-thiazole-4-carboxylate

C13H15NO2S — CID 11436612

IUPACmethyl (4R)-5,5-dimethyl-2-phenyl-4H-1,3-thiazole-4-carboxylate
SMILESCOC(=O)[C@H]1N=C(c2ccccc2)SC1(C)C
InChIInChI=1S/C13H15NO2S/c1-13(2)10(12(15)16-3)14-11(17-13)9-7-5-4-6-8-9/h4-8,10H,1-3H3/t10-/m1/s1
InChIKeyRJEFVUNCKUZKDX-SNVBAGLBSA-N
MW249.34 g/mol
LogP2.50
Rot. Bonds2

About methyl (4R)-5,5-dimethyl-2-phenyl-4H-1,3-thiazole-4-carboxylate

methyl (4R)-5,5-dimethyl-2-phenyl-4H-1,3-thiazole-4-carboxylate (PubChem CID 11436612) has the molecular formula C13H15NO2S and a molecular weight of 249.34 g/mol. Its IUPAC name is methyl (4R)-5,5-dimethyl-2-phenyl-4H-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-5,5-dimethyl-2-phenyl-4H-1,3-thiazole-4-carboxylate
PubChem CID11436612
Molecular FormulaC13H15NO2S
Molecular Weight249.34 g/mol
Exact Mass249.08
IUPAC Namemethyl (4R)-5,5-dimethyl-2-phenyl-4H-1,3-thiazole-4-carboxylate
SMILESCOC(=O)[C@H]1N=C(c2ccccc2)SC1(C)C
InChIInChI=1S/C13H15NO2S/c1-13(2)10(12(15)16-3)14-11(17-13)9-7-5-4-6-8-9/h4-8,10H,1-3H3/t10-/m1/s1
InChIKeyRJEFVUNCKUZKDX-SNVBAGLBSA-N
XLogP2.50
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (4R)-5,5-dimethyl-2-phenyl-4H-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl (4R)-5,5-dimethyl-2-phenyl-4H-1,3-thiazole-4-carboxylate (CID 11436612) is methyl (4R)-5,5-dimethyl-2-phenyl-4H-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl (4R)-5,5-dimethyl-2-phenyl-4H-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl (4R)-5,5-dimethyl-2-phenyl-4H-1,3-thiazole-4-carboxylate is COC(=O)[C@H]1N=C(c2ccccc2)SC1(C)C.
What is the InChIKey of methyl (4R)-5,5-dimethyl-2-phenyl-4H-1,3-thiazole-4-carboxylate?
The InChIKey is RJEFVUNCKUZKDX-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-13(2)10(12(15)16-3)14-11(17-13)9-7-5-4-6-8-9/h4-8,10H,1-3H3/t10-/m1/s1.
What are the key properties of methyl (4R)-5,5-dimethyl-2-phenyl-4H-1,3-thiazole-4-carboxylate?
methyl (4R)-5,5-dimethyl-2-phenyl-4H-1,3-thiazole-4-carboxylate has a molecular weight of 249.34 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-5,5-dimethyl-2-phenyl-4H-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 11436612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).