ethyl (4S)-4-methyl-2-phenyl-5H-1,3-thiazole-4-carboxylate

C13H15NO2S — CID 11831819

IUPACethyl (4S)-4-methyl-2-phenyl-5H-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)[C@@]1(C)CSC(c2ccccc2)=N1
InChIInChI=1S/C13H15NO2S/c1-3-16-12(15)13(2)9-17-11(14-13)10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3/t13-/m1/s1
InChIKeyFVBJALAAVWZPDU-CYBMUJFWSA-N
MW249.34 g/mol
LogP2.50
Rot. Bonds3

About ethyl (4S)-4-methyl-2-phenyl-5H-1,3-thiazole-4-carboxylate

ethyl (4S)-4-methyl-2-phenyl-5H-1,3-thiazole-4-carboxylate (PubChem CID 11831819) has the molecular formula C13H15NO2S and a molecular weight of 249.34 g/mol. Its IUPAC name is ethyl (4S)-4-methyl-2-phenyl-5H-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-4-methyl-2-phenyl-5H-1,3-thiazole-4-carboxylate
PubChem CID11831819
Molecular FormulaC13H15NO2S
Molecular Weight249.34 g/mol
Exact Mass249.08
IUPAC Nameethyl (4S)-4-methyl-2-phenyl-5H-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)[C@@]1(C)CSC(c2ccccc2)=N1
InChIInChI=1S/C13H15NO2S/c1-3-16-12(15)13(2)9-17-11(14-13)10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3/t13-/m1/s1
InChIKeyFVBJALAAVWZPDU-CYBMUJFWSA-N
XLogP2.50
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
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 ethyl (4S)-4-methyl-2-phenyl-5H-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl (4S)-4-methyl-2-phenyl-5H-1,3-thiazole-4-carboxylate (CID 11831819) is ethyl (4S)-4-methyl-2-phenyl-5H-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl (4S)-4-methyl-2-phenyl-5H-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl (4S)-4-methyl-2-phenyl-5H-1,3-thiazole-4-carboxylate is CCOC(=O)[C@@]1(C)CSC(c2ccccc2)=N1.
What is the InChIKey of ethyl (4S)-4-methyl-2-phenyl-5H-1,3-thiazole-4-carboxylate?
The InChIKey is FVBJALAAVWZPDU-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-3-16-12(15)13(2)9-17-11(14-13)10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3/t13-/m1/s1.
What are the key properties of ethyl (4S)-4-methyl-2-phenyl-5H-1,3-thiazole-4-carboxylate?
ethyl (4S)-4-methyl-2-phenyl-5H-1,3-thiazole-4-carboxylate has a molecular weight of 249.34 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-methyl-2-phenyl-5H-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 11831819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).