2-(3,4-Dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid

C12H15NO4SCAS 72678-92-3269.31 g/mol

Open in Covalent MOL file
OHNSOOHO
Carboxylic acidEtherSecondary amineSulfide

Properties

Molecular formula
C12H15NO4S
Molar mass
269.31 g/mol
Exact mass
269.0722 Da
logP
1.49Crippen estimate
Polar surface area
67.8 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
4

Hazards

Warning
Irritant (GHS07)

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, P501

Identifiers

CAS number
72678-92-3
SMILES
COC1=C(C=C(C=C1)C2NC(CS2)C(=O)O)OC
InChIKey
VVYKDOVBUSRSCZ-UHFFFAOYSA-N
InChI
InChI=1S/C12H15NO4S/c1-16-9-4-3-7(5-10(9)17-2)11-13-8(6-18-11)12(14)15/h3-5,8,11,13H,6H2,1-2H3,(H,14,15)

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with 2-(3,4-Dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-Phenylthiazolidine-4-carboxylic acid42607-21-659 % similar 2-(2-Thienyl)-4-thiazolidinecarboxylic acid32451-19-748 % similar 3-Amino-3-(3,4-dimethoxyphenyl)propanoic acid34840-85-248 % similar 3-Amino-3-(3,4-dimethoxyphenyl)propanoic acid34841-09-348 % similar (3S)-1,2,3,4-Tetrahydro-6,7-dimethoxy-3-isoquinolinecarboxylic acid103733-66-046 % similar 3-Methoxy-O-methyl-L-tyrosine32161-30-145 % similar (S)-2-Amino-3-(3,4-dimethoxy-phenyl)-propionic acid55-59-445 % similar Vanillylmandelic acid2394-20-943 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Tos-pro-oh51077-01-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook