(4R)-2-benzyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid

C11H11NO2S — CID 25246418

IUPAC(4R)-2-benzyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)[C@@H]1CSC(Cc2ccccc2)=N1
InChIInChI=1S/C11H11NO2S/c13-11(14)9-7-15-10(12-9)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,14)/t9-/m0/s1
InChIKeyAMKMKGAHKRINRV-VIFPVBQESA-N
MW221.28 g/mol
LogP1.83
Rot. Bonds3

About (4R)-2-benzyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid

(4R)-2-benzyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid (PubChem CID 25246418) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is (4R)-2-benzyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-2-benzyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid
PubChem CID25246418
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Name(4R)-2-benzyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)[C@@H]1CSC(Cc2ccccc2)=N1
InChIInChI=1S/C11H11NO2S/c13-11(14)9-7-15-10(12-9)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,14)/t9-/m0/s1
InChIKeyAMKMKGAHKRINRV-VIFPVBQESA-N
XLogP1.83
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R)-2-benzyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The IUPAC name of (4R)-2-benzyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid (CID 25246418) is (4R)-2-benzyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for (4R)-2-benzyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for (4R)-2-benzyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid is O=C(O)[C@@H]1CSC(Cc2ccccc2)=N1.
What is the InChIKey of (4R)-2-benzyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The InChIKey is AMKMKGAHKRINRV-VIFPVBQESA-N. The full InChI is InChI=1S/C11H11NO2S/c13-11(14)9-7-15-10(12-9)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,14)/t9-/m0/s1.
What are the key properties of (4R)-2-benzyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
(4R)-2-benzyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid has a molecular weight of 221.28 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-benzyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 25246418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).