Smi-16A

C13H13NO3SCAS 587852-28-6263.31 g/mol

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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.

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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+
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 8.50 (br s, 1H), 7.33 (d, J = 7.7 Hz, 2H), 6.85 (d, J = 7.7 Hz, 2H), 6.80 (s, 1H), 4.00 (t, J = 7.0 Hz, 2H), 1.77 (sext, J = 7.0 Hz, 2H), 0.86 (t, J = 7.0 Hz, 3H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 169.5, 159.1, 156.3, 129.8, 129.5, 127.1, 121.9, 114.0, 74.5, 23.4, 10.3.
[M + H]+
[M + H]+ Calcd for C13H14NO3S 264.0689
[M + Na]+
[M + Na]+ Calcd for C13H13NNaO3S 286.0508
[M − H]−
[M − H]− Calcd for C13H12NO3S 262.0543
Elemental analysis
Anal. Calcd for C13H13NO3S: C, 59.30; H, 4.98; N, 5.32; S, 12.18.

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Names and synonyms

1 name
  • 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-[4-[2-(5-Ethyl-2-pyridinyl)ethoxy]benzylidene]-1,3-thiazolidine-2,4-dione144809-28-963 % similar 5-(6-Quinoxalinylmethylene)-2,4-thiazolidinedione648450-29-751 % similar 5-[(2,2-Difluoro-1,3-benzodioxol-5-yl)methylene]-2,4-thiazolidinedione648449-76-747 % similar 4-Propoxybenzaldehyde5736-85-647 % similar 3-(4-Propoxyphenyl)acrylic acid69033-81-445 % similar p-Diethylaminobenzylidenerhodanine35778-58-643 % similar 5-[[4-(4-Pyridinyl)-6-quinolinyl]methylene]-2,4-thiazolidenedione958852-01-243 % similar 4-Propoxybenzoic acid5438-19-741 % 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

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