(4R,5S)-5-methyl-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid

C11H11NO2S — CID 129315140

IUPAC(4R,5S)-5-methyl-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESC[C@@H]1SC(c2ccccc2)=N[C@@H]1C(=O)O
InChIInChI=1S/C11H11NO2S/c1-7-9(11(13)14)12-10(15-7)8-5-3-2-4-6-8/h2-7,9H,1H3,(H,13,14)/t7-,9-/m0/s1
InChIKeyPTOTXDFUPSEIFW-CBAPKCEASA-N
MW221.28 g/mol
LogP2.02
Rot. Bonds2

About (4R,5S)-5-methyl-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid

(4R,5S)-5-methyl-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid (PubChem CID 129315140) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is (4R,5S)-5-methyl-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name(4R,5S)-5-methyl-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid
PubChem CID129315140
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Name(4R,5S)-5-methyl-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESC[C@@H]1SC(c2ccccc2)=N[C@@H]1C(=O)O
InChIInChI=1S/C11H11NO2S/c1-7-9(11(13)14)12-10(15-7)8-5-3-2-4-6-8/h2-7,9H,1H3,(H,13,14)/t7-,9-/m0/s1
InChIKeyPTOTXDFUPSEIFW-CBAPKCEASA-N
XLogP2.02
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-methyl-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The IUPAC name of (4R,5S)-5-methyl-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid (CID 129315140) is (4R,5S)-5-methyl-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for (4R,5S)-5-methyl-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for (4R,5S)-5-methyl-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid is C[C@@H]1SC(c2ccccc2)=N[C@@H]1C(=O)O.
What is the InChIKey of (4R,5S)-5-methyl-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The InChIKey is PTOTXDFUPSEIFW-CBAPKCEASA-N. The full InChI is InChI=1S/C11H11NO2S/c1-7-9(11(13)14)12-10(15-7)8-5-3-2-4-6-8/h2-7,9H,1H3,(H,13,14)/t7-,9-/m0/s1.
What are the key properties of (4R,5S)-5-methyl-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
(4R,5S)-5-methyl-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid has a molecular weight of 221.28 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-methyl-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 129315140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).