(4S)-2-(2,3-dihydroxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid

C11H11NO4S — CID 135477899

IUPAC(4S)-2-(2,3-dihydroxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid
SMILESC[C@]1(C(=O)O)CSC(c2cccc(O)c2O)=N1
InChIInChI=1S/C11H11NO4S/c1-11(10(15)16)5-17-9(12-11)6-3-2-4-7(13)8(6)14/h2-4,13-14H,5H2,1H3,(H,15,16)/t11-/m1/s1
InChIKeyWWBZMGJXZWIOLT-LLVKDONJSA-N
MW253.28 g/mol
LogP1.43
Rot. Bonds2

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

(4S)-2-(2,3-dihydroxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid (PubChem CID 135477899) has the molecular formula C11H11NO4S and a molecular weight of 253.28 g/mol. Its IUPAC name is (4S)-2-(2,3-dihydroxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-2-(2,3-dihydroxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid
PubChem CID135477899
Molecular FormulaC11H11NO4S
Molecular Weight253.28 g/mol
Exact Mass253.04
IUPAC Name(4S)-2-(2,3-dihydroxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid
SMILESC[C@]1(C(=O)O)CSC(c2cccc(O)c2O)=N1
InChIInChI=1S/C11H11NO4S/c1-11(10(15)16)5-17-9(12-11)6-3-2-4-7(13)8(6)14/h2-4,13-14H,5H2,1H3,(H,15,16)/t11-/m1/s1
InChIKeyWWBZMGJXZWIOLT-LLVKDONJSA-N
XLogP1.43
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-(2,3-dihydroxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid?
The IUPAC name of (4S)-2-(2,3-dihydroxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid (CID 135477899) is (4S)-2-(2,3-dihydroxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for (4S)-2-(2,3-dihydroxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for (4S)-2-(2,3-dihydroxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid is C[C@]1(C(=O)O)CSC(c2cccc(O)c2O)=N1.
What is the InChIKey of (4S)-2-(2,3-dihydroxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid?
The InChIKey is WWBZMGJXZWIOLT-LLVKDONJSA-N. The full InChI is InChI=1S/C11H11NO4S/c1-11(10(15)16)5-17-9(12-11)6-3-2-4-7(13)8(6)14/h2-4,13-14H,5H2,1H3,(H,15,16)/t11-/m1/s1.
What are the key properties of (4S)-2-(2,3-dihydroxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid?
(4S)-2-(2,3-dihydroxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid has a molecular weight of 253.28 g/mol, XLogP of 1.43, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(2,3-dihydroxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 135477899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).