ethane;(4S)-2-[2-hydroxy-3-(hydroxymethyl)phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid

C14H19NO4S — CID 157184662

IUPACethane;(4S)-2-[2-hydroxy-3-(hydroxymethyl)phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
SMILESCC.C[C@]1(C(=O)O)CSC(c2cccc(CO)c2O)=N1
InChIInChI=1S/C12H13NO4S.C2H6/c1-12(11(16)17)6-18-10(13-12)8-4-2-3-7(5-14)9(8)15;1-2/h2-4,14-15H,5-6H2,1H3,(H,16,17);1-2H3/t12-;/m1./s1
InChIKeyAOZBBGOJXYKNAA-UTONKHPSSA-N
MW297.38 g/mol
LogP2.25
Rot. Bonds3

About ethane;(4S)-2-[2-hydroxy-3-(hydroxymethyl)phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid

ethane;(4S)-2-[2-hydroxy-3-(hydroxymethyl)phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid (PubChem CID 157184662) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is ethane;(4S)-2-[2-hydroxy-3-(hydroxymethyl)phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Nameethane;(4S)-2-[2-hydroxy-3-(hydroxymethyl)phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
PubChem CID157184662
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Nameethane;(4S)-2-[2-hydroxy-3-(hydroxymethyl)phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
SMILESCC.C[C@]1(C(=O)O)CSC(c2cccc(CO)c2O)=N1
InChIInChI=1S/C12H13NO4S.C2H6/c1-12(11(16)17)6-18-10(13-12)8-4-2-3-7(5-14)9(8)15;1-2/h2-4,14-15H,5-6H2,1H3,(H,16,17);1-2H3/t12-;/m1./s1
InChIKeyAOZBBGOJXYKNAA-UTONKHPSSA-N
XLogP2.25
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethane;(4S)-2-[2-hydroxy-3-(hydroxymethyl)phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid?
The IUPAC name of ethane;(4S)-2-[2-hydroxy-3-(hydroxymethyl)phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid (CID 157184662) is ethane;(4S)-2-[2-hydroxy-3-(hydroxymethyl)phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for ethane;(4S)-2-[2-hydroxy-3-(hydroxymethyl)phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for ethane;(4S)-2-[2-hydroxy-3-(hydroxymethyl)phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid is CC.C[C@]1(C(=O)O)CSC(c2cccc(CO)c2O)=N1.
What is the InChIKey of ethane;(4S)-2-[2-hydroxy-3-(hydroxymethyl)phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid?
The InChIKey is AOZBBGOJXYKNAA-UTONKHPSSA-N. The full InChI is InChI=1S/C12H13NO4S.C2H6/c1-12(11(16)17)6-18-10(13-12)8-4-2-3-7(5-14)9(8)15;1-2/h2-4,14-15H,5-6H2,1H3,(H,16,17);1-2H3/t12-;/m1./s1.
What are the key properties of ethane;(4S)-2-[2-hydroxy-3-(hydroxymethyl)phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid?
ethane;(4S)-2-[2-hydroxy-3-(hydroxymethyl)phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid has a molecular weight of 297.38 g/mol, XLogP of 2.25, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4S)-2-[2-hydroxy-3-(hydroxymethyl)phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 157184662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).