(4R)-2-(2-hydroxyanilino)-5,5-dimethyl-4H-1,3-thiazol-3-ium-4-carboxylic acid

C12H15N2O3S+ — CID 163703829

IUPAC(4R)-2-(2-hydroxyanilino)-5,5-dimethyl-4H-1,3-thiazol-3-ium-4-carboxylic acid
SMILESCC1(C)SC(Nc2ccccc2O)=[NH+][C@@H]1C(=O)O
InChIInChI=1S/C12H14N2O3S/c1-12(2)9(10(16)17)14-11(18-12)13-7-5-3-4-6-8(7)15/h3-6,9,15H,1-2H3,(H,13,14)(H,16,17)/p+1/t9-/m1/s1
InChIKeyOASISJWJIHWVKX-SECBINFHSA-O
MW267.33 g/mol
LogP0.22
Rot. Bonds2

About (4R)-2-(2-hydroxyanilino)-5,5-dimethyl-4H-1,3-thiazol-3-ium-4-carboxylic acid

(4R)-2-(2-hydroxyanilino)-5,5-dimethyl-4H-1,3-thiazol-3-ium-4-carboxylic acid (PubChem CID 163703829) has the molecular formula C12H15N2O3S+ and a molecular weight of 267.33 g/mol. Its IUPAC name is (4R)-2-(2-hydroxyanilino)-5,5-dimethyl-4H-1,3-thiazol-3-ium-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-2-(2-hydroxyanilino)-5,5-dimethyl-4H-1,3-thiazol-3-ium-4-carboxylic acid
PubChem CID163703829
Molecular FormulaC12H15N2O3S+
Molecular Weight267.33 g/mol
Exact Mass267.08
IUPAC Name(4R)-2-(2-hydroxyanilino)-5,5-dimethyl-4H-1,3-thiazol-3-ium-4-carboxylic acid
SMILESCC1(C)SC(Nc2ccccc2O)=[NH+][C@@H]1C(=O)O
InChIInChI=1S/C12H14N2O3S/c1-12(2)9(10(16)17)14-11(18-12)13-7-5-3-4-6-8(7)15/h3-6,9,15H,1-2H3,(H,13,14)(H,16,17)/p+1/t9-/m1/s1
InChIKeyOASISJWJIHWVKX-SECBINFHSA-O
XLogP0.22
TPSA83.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 50.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(4R)-2-(2-hydroxyanilino)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid;methane
CID 158785855
2-[2-(2-hydroxyanilino)anilino]phenol
CID 19351988
(4S)-2-(2-hydroxy-4-methoxyanilino)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid
CID 53380304
methyl N-(2-hydroxyphenyl)carbamate
CID 819280
(4S)-2-[(2-hydroxyphenyl)methyl]-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid
CID 58433747
2-[4-(2-hydroxyanilino)anilino]phenol
CID 67211974
(E)-but-2-enedioic acid;N-(2-hydroxyphenyl)acetamide
CID 175230643
3-(2-hydroxyanilino)-4-methylcyclobut-3-ene-1,2-dione
CID 59107996
(2R,4S)-2-(2-hydroxyphenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
CID 23241428
3-[(2-hydroxyphenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114331312
trans-(1S,3R)-3-[(2-hydroxyphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 764296
2-(2-hydroxyanilino)-4-phenylbenzoic acid
CID 68960538

Frequently Asked Questions

What is the IUPAC name of (4R)-2-(2-hydroxyanilino)-5,5-dimethyl-4H-1,3-thiazol-3-ium-4-carboxylic acid?
The IUPAC name of (4R)-2-(2-hydroxyanilino)-5,5-dimethyl-4H-1,3-thiazol-3-ium-4-carboxylic acid (CID 163703829) is (4R)-2-(2-hydroxyanilino)-5,5-dimethyl-4H-1,3-thiazol-3-ium-4-carboxylic acid.
What is the SMILES notation for (4R)-2-(2-hydroxyanilino)-5,5-dimethyl-4H-1,3-thiazol-3-ium-4-carboxylic acid?
The canonical SMILES for (4R)-2-(2-hydroxyanilino)-5,5-dimethyl-4H-1,3-thiazol-3-ium-4-carboxylic acid is CC1(C)SC(Nc2ccccc2O)=[NH+][C@@H]1C(=O)O.
What is the InChIKey of (4R)-2-(2-hydroxyanilino)-5,5-dimethyl-4H-1,3-thiazol-3-ium-4-carboxylic acid?
The InChIKey is OASISJWJIHWVKX-SECBINFHSA-O. The full InChI is InChI=1S/C12H14N2O3S/c1-12(2)9(10(16)17)14-11(18-12)13-7-5-3-4-6-8(7)15/h3-6,9,15H,1-2H3,(H,13,14)(H,16,17)/p+1/t9-/m1/s1.
What are the key properties of (4R)-2-(2-hydroxyanilino)-5,5-dimethyl-4H-1,3-thiazol-3-ium-4-carboxylic acid?
(4R)-2-(2-hydroxyanilino)-5,5-dimethyl-4H-1,3-thiazol-3-ium-4-carboxylic acid has a molecular weight of 267.33 g/mol, XLogP of 0.22, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-(2-hydroxyanilino)-5,5-dimethyl-4H-1,3-thiazol-3-ium-4-carboxylic acid is sourced from PubChem (CID 163703829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).