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

C12H13NO4S — CID 135433624

IUPAC(4S)-2-(2,4-dihydroxyphenyl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid
SMILESCC1(C)SC(c2ccc(O)cc2O)=N[C@H]1C(=O)O
InChIInChI=1S/C12H13NO4S/c1-12(2)9(11(16)17)13-10(18-12)7-4-3-6(14)5-8(7)15/h3-5,9,14-15H,1-2H3,(H,16,17)/t9-/m0/s1
InChIKeyDEYAMOQXCQLQFO-VIFPVBQESA-N
MW267.31 g/mol
LogP1.82
Rot. Bonds2

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

(4S)-2-(2,4-dihydroxyphenyl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid (PubChem CID 135433624) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is (4S)-2-(2,4-dihydroxyphenyl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-2-(2,4-dihydroxyphenyl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid
PubChem CID135433624
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Name(4S)-2-(2,4-dihydroxyphenyl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid
SMILESCC1(C)SC(c2ccc(O)cc2O)=N[C@H]1C(=O)O
InChIInChI=1S/C12H13NO4S/c1-12(2)9(11(16)17)13-10(18-12)7-4-3-6(14)5-8(7)15/h3-5,9,14-15H,1-2H3,(H,16,17)/t9-/m0/s1
InChIKeyDEYAMOQXCQLQFO-VIFPVBQESA-N
XLogP1.82
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-(2,4-dihydroxyphenyl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid?
The IUPAC name of (4S)-2-(2,4-dihydroxyphenyl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid (CID 135433624) is (4S)-2-(2,4-dihydroxyphenyl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for (4S)-2-(2,4-dihydroxyphenyl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for (4S)-2-(2,4-dihydroxyphenyl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid is CC1(C)SC(c2ccc(O)cc2O)=N[C@H]1C(=O)O.
What is the InChIKey of (4S)-2-(2,4-dihydroxyphenyl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid?
The InChIKey is DEYAMOQXCQLQFO-VIFPVBQESA-N. The full InChI is InChI=1S/C12H13NO4S/c1-12(2)9(11(16)17)13-10(18-12)7-4-3-6(14)5-8(7)15/h3-5,9,14-15H,1-2H3,(H,16,17)/t9-/m0/s1.
What are the key properties of (4S)-2-(2,4-dihydroxyphenyl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid?
(4S)-2-(2,4-dihydroxyphenyl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid has a molecular weight of 267.31 g/mol, XLogP of 1.82, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(2,4-dihydroxyphenyl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 135433624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).