methyl 2-benzyl-4,5-dihydro-1,3-thiazole-4-carboxylate

C12H13NO2S — CID 17399147

IUPACmethyl 2-benzyl-4,5-dihydro-1,3-thiazole-4-carboxylate
SMILESCOC(=O)C1CSC(Cc2ccccc2)=N1
InChIInChI=1S/C12H13NO2S/c1-15-12(14)10-8-16-11(13-10)7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3
InChIKeyQZYVYPFMHLQSPP-UHFFFAOYSA-N
MW235.31 g/mol
LogP1.92
Rot. Bonds3

About methyl 2-benzyl-4,5-dihydro-1,3-thiazole-4-carboxylate

methyl 2-benzyl-4,5-dihydro-1,3-thiazole-4-carboxylate (PubChem CID 17399147) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is methyl 2-benzyl-4,5-dihydro-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-benzyl-4,5-dihydro-1,3-thiazole-4-carboxylate
PubChem CID17399147
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Namemethyl 2-benzyl-4,5-dihydro-1,3-thiazole-4-carboxylate
SMILESCOC(=O)C1CSC(Cc2ccccc2)=N1
InChIInChI=1S/C12H13NO2S/c1-15-12(14)10-8-16-11(13-10)7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3
InChIKeyQZYVYPFMHLQSPP-UHFFFAOYSA-N
XLogP1.92
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 ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-benzyl-4,5-dihydro-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-benzyl-4,5-dihydro-1,3-thiazole-4-carboxylate (CID 17399147) is methyl 2-benzyl-4,5-dihydro-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-benzyl-4,5-dihydro-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-benzyl-4,5-dihydro-1,3-thiazole-4-carboxylate is COC(=O)C1CSC(Cc2ccccc2)=N1.
What is the InChIKey of methyl 2-benzyl-4,5-dihydro-1,3-thiazole-4-carboxylate?
The InChIKey is QZYVYPFMHLQSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-15-12(14)10-8-16-11(13-10)7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3.
What are the key properties of methyl 2-benzyl-4,5-dihydro-1,3-thiazole-4-carboxylate?
methyl 2-benzyl-4,5-dihydro-1,3-thiazole-4-carboxylate has a molecular weight of 235.31 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzyl-4,5-dihydro-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 17399147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).