chempirical

Smi-16A

C13H13NO3SCAS 587852-28-6263.31 g/mol

Open in Covalent MOL file
OONHOS
AlkeneAmideEtherLactamSulfide

Properties

Molecular formula
C13H13NO3S
Molar mass
263.31 g/mol
Exact mass
263.0616 Da
logP
2.80Crippen estimate
Polar surface area
55.4 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
4
Double bonds
EE/Z, in SMILES order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
587852-28-6
SMILES
CCCOC1=CC=C(C=C1)/C=C/2\C(=O)NC(=O)S2
InChIKey
GBWOSXZUTXXXQF-DHZHZOJOSA-N
InChI
InChI=1S/C13H13NO3S/c1-2-7-17-10-5-3-9(4-6-10)8-11-12(15)14-13(16)18-11/h3-6,8H,2,7H2,1H3,(H,14,15,16)/b11-8+

Weigh it out

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

Names and synonyms

1 names
  • 2,4-Thiazolidinedione, 5-[(4-propoxyphenyl)methylene]-

Work with Smi-16A

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

5-(6-Quinoxalinylmethylene)-2,4-thiazolidinedione648450-29-751 % similar 4-Propoxybenzaldehyde5736-85-647 % similar 3-(4-Propoxyphenyl)acrylic acid69033-81-445 % similar 5-[[4-(4-Pyridinyl)-6-quinolinyl]methylene]-2,4-thiazolidenedione958852-01-243 % similar 4-Propoxybenzoic acid5438-19-741 % similar (E)-5-((5-(4-Fluorophenyl)furan-2-yl)methylene)thiazolidine-2,4-dione1218777-13-940 % similar 4-Propoxymandelic acid79694-16-940 % similar 4-Butoxybenzaldehyde5736-88-939 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Ethyl 2-(4-hydroxyphenyl)-4-methyl-5-thiazolecarboxylate161797-99-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook