2-(1H-Indol-3-ylcarbonyl)-4-thiazolecarboxylic acid methyl ester

C14H10N2O3SCAS 448906-42-1286.31 g/mol

Open in Covalent MOL file
OOSONHN
EsterKetone

Properties

Molecular formula
C14H10N2O3S
Molar mass
286.31 g/mol
Exact mass
286.0412 Da
logP
2.64Crippen estimate
Polar surface area
72.0 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
448906-42-1
SMILES
COC(=O)c1csc(C(=O)c2c[nH]c3ccccc23)n1
InChIKey
KDDXOGDIPZSCTM-UHFFFAOYSA-N
InChI
InChI=1S/C14H10N2O3S/c1-19-14(18)11-7-20-13(16-11)12(17)9-6-15-10-5-3-2-4-8(9)10/h2-7,15H,1H3

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Names and synonyms

4 names
  • 4-Thiazolecarboxylic acid, 2-(1H-indol-3-ylcarbonyl)-, methyl ester
  • 2-(1′H-Indole-3′-carbonyl)thiazole-4-carboxylic acid methyl ester
  • ARI-001
  • ITE

Work with 2-(1H-Indol-3-ylcarbonyl)-4-thiazolecarboxylic acid methyl ester

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

Methyl indole-3-carboxylate942-24-560 % similar Methyl indolyl-3-glyoxylate18372-22-047 % similar Ethyl indole-3-carboxylate776-41-047 % similar 3-Naphthoylindole109555-87-543 % similar Methyl 1H-indole-4-carboxylate39830-66-543 % similar Methyl 1H-indazole-3-carboxylate43120-28-143 % similar Methyl 2-amino-1,3-thiazole-4-carboxylate118452-04-342 % similar Methyl 2-bromothiazole-4-carboxylate170235-26-442 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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