ethyl (4R)-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylate

C12H13NO2S — CID 11470364

IUPACethyl (4R)-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)[C@@H]1CSC(c2ccccc2)=N1
InChIInChI=1S/C12H13NO2S/c1-2-15-12(14)10-8-16-11(13-10)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3/t10-/m0/s1
InChIKeyNLJHTKVOMRSESM-JTQLQIEISA-N
MW235.31 g/mol
LogP2.11
Rot. Bonds3

About ethyl (4R)-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylate

ethyl (4R)-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylate (PubChem CID 11470364) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is ethyl (4R)-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylate
PubChem CID11470364
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Nameethyl (4R)-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)[C@@H]1CSC(c2ccccc2)=N1
InChIInChI=1S/C12H13NO2S/c1-2-15-12(14)10-8-16-11(13-10)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3/t10-/m0/s1
InChIKeyNLJHTKVOMRSESM-JTQLQIEISA-N
XLogP2.11
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl (4R)-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylate (CID 11470364) is ethyl (4R)-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl (4R)-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl (4R)-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylate is CCOC(=O)[C@@H]1CSC(c2ccccc2)=N1.
What is the InChIKey of ethyl (4R)-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylate?
The InChIKey is NLJHTKVOMRSESM-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13NO2S/c1-2-15-12(14)10-8-16-11(13-10)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3/t10-/m0/s1.
What are the key properties of ethyl (4R)-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylate?
ethyl (4R)-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylate has a molecular weight of 235.31 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 11470364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).