(4S)-2-[(2-hydroxyphenyl)methyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid

C12H13NO3S — CID 20782856

IUPAC(4S)-2-[(2-hydroxyphenyl)methyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
SMILESC[C@]1(C(=O)O)CSC(Cc2ccccc2O)=N1
InChIInChI=1S/C12H13NO3S/c1-12(11(15)16)7-17-10(13-12)6-8-4-2-3-5-9(8)14/h2-5,14H,6-7H2,1H3,(H,15,16)/t12-/m1/s1
InChIKeyRFRAWQHVQGPJNW-GFCCVEGCSA-N
MW251.31 g/mol
LogP1.92
Rot. Bonds3

About (4S)-2-[(2-hydroxyphenyl)methyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid

(4S)-2-[(2-hydroxyphenyl)methyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid (PubChem CID 20782856) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is (4S)-2-[(2-hydroxyphenyl)methyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-2-[(2-hydroxyphenyl)methyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
PubChem CID20782856
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name(4S)-2-[(2-hydroxyphenyl)methyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
SMILESC[C@]1(C(=O)O)CSC(Cc2ccccc2O)=N1
InChIInChI=1S/C12H13NO3S/c1-12(11(15)16)7-17-10(13-12)6-8-4-2-3-5-9(8)14/h2-5,14H,6-7H2,1H3,(H,15,16)/t12-/m1/s1
InChIKeyRFRAWQHVQGPJNW-GFCCVEGCSA-N
XLogP1.92
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-[(2-hydroxyphenyl)methyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid?
The IUPAC name of (4S)-2-[(2-hydroxyphenyl)methyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid (CID 20782856) is (4S)-2-[(2-hydroxyphenyl)methyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for (4S)-2-[(2-hydroxyphenyl)methyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for (4S)-2-[(2-hydroxyphenyl)methyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid is C[C@]1(C(=O)O)CSC(Cc2ccccc2O)=N1.
What is the InChIKey of (4S)-2-[(2-hydroxyphenyl)methyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid?
The InChIKey is RFRAWQHVQGPJNW-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H13NO3S/c1-12(11(15)16)7-17-10(13-12)6-8-4-2-3-5-9(8)14/h2-5,14H,6-7H2,1H3,(H,15,16)/t12-/m1/s1.
What are the key properties of (4S)-2-[(2-hydroxyphenyl)methyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid?
(4S)-2-[(2-hydroxyphenyl)methyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid has a molecular weight of 251.31 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[(2-hydroxyphenyl)methyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 20782856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).