(4R)-2-(2-hydroxyanilino)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid;methane

C13H18N2O3S — CID 158785855

IUPAC(4R)-2-(2-hydroxyanilino)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid;methane
SMILESC.CC1(C)SC(Nc2ccccc2O)=N[C@@H]1C(=O)O
InChIInChI=1S/C12H14N2O3S.CH4/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);1H4/t9-;/m1./s1
InChIKeyIRRFAMDAPQKAHM-SBSPUUFOSA-N
MW282.37 g/mol
LogP2.77
Rot. Bonds2

About (4R)-2-(2-hydroxyanilino)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid;methane

(4R)-2-(2-hydroxyanilino)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid;methane (PubChem CID 158785855) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is (4R)-2-(2-hydroxyanilino)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid;methane.

Molecular Properties

Compound Name(4R)-2-(2-hydroxyanilino)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid;methane
PubChem CID158785855
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name(4R)-2-(2-hydroxyanilino)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid;methane
SMILESC.CC1(C)SC(Nc2ccccc2O)=N[C@@H]1C(=O)O
InChIInChI=1S/C12H14N2O3S.CH4/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);1H4/t9-;/m1./s1
InChIKeyIRRFAMDAPQKAHM-SBSPUUFOSA-N
XLogP2.77
TPSA81.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-2-(2-hydroxyanilino)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid;methane?
The IUPAC name of (4R)-2-(2-hydroxyanilino)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid;methane (CID 158785855) is (4R)-2-(2-hydroxyanilino)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid;methane.
What is the SMILES notation for (4R)-2-(2-hydroxyanilino)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid;methane?
The canonical SMILES for (4R)-2-(2-hydroxyanilino)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid;methane is C.CC1(C)SC(Nc2ccccc2O)=N[C@@H]1C(=O)O.
What is the InChIKey of (4R)-2-(2-hydroxyanilino)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid;methane?
The InChIKey is IRRFAMDAPQKAHM-SBSPUUFOSA-N. The full InChI is InChI=1S/C12H14N2O3S.CH4/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);1H4/t9-;/m1./s1.
What are the key properties of (4R)-2-(2-hydroxyanilino)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid;methane?
(4R)-2-(2-hydroxyanilino)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid;methane has a molecular weight of 282.37 g/mol, XLogP of 2.77, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-(2-hydroxyanilino)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid;methane is sourced from PubChem (CID 158785855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).