chempirical

Coumarin 6

C20H18N2O2SCAS 38215-36-0350.44 g/mol

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NNSOO
Tertiary amine

Properties

Molecular formula
C20H18N2O2S
Molar mass
350.44 g/mol
Exact mass
350.1089 Da
Melting point
212 °C
logP
4.92Crippen estimate
Polar surface area
46.3 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
4

Identifiers

CAS number
38215-36-0
SMILES
CCN(CC)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1
InChIKey
VBVAVBCYMYWNOU-UHFFFAOYSA-N
InChI
InChI=1S/C20H18N2O2S/c1-3-22(4-2)14-10-9-13-11-15(20(23)24-17(13)12-14)19-21-16-7-5-6-8-18(16)25-19/h5-12H,3-4H2,1-2H3

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

Names and synonyms

11 names
  • 2H-1-Benzopyran-2-one, 3-(2-benzothiazolyl)-7-(diethylamino)-
  • Coumarin, 3-(2-benzothiazolyl)-7-(diethylamino)-
  • 3-(2-Benzothiazolyl)-7-(diethylamino)-2H-1-benzopyran-2-one
  • Coumarin 540
  • 3-(2-Benzothiazolyl-7-(diethylamino)coumarin
  • 3-(2′-Benzothiazolyl)-7-N,N-diethylaminocoumarin
  • NSC 290432
  • 3-(Benzothiazol-2-yl)-7-diethylamino-2H-benzopyran-2-one
  • NK 1858
  • 3-Benzothiazol-2-yl-7-diethylamino-chromen-2-one
  • 3-(1,3-Benzothiazol-2-yl)-7-(diethylamino)chromen-2-one

Work with Coumarin 6

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

Coumarin 727425-55-466 % similar Macrolex yellow94945-27-456 % similar C 545T155306-71-149 % similar 3-(Diethylamino)-7-oxo-7H-[1]benzopyrano[3′,2′:3,4]pyrido[1,2-A]benzimidazole-6-carbonitrile52372-36-843 % similar Nile red7385-67-341 % similar Solvent red 19752372-39-139 % similar Coumarin 191-44-135 % similar 2-(2′-Hydroxyphenyl)benzothiazole3411-95-835 % similar

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

Elsewhere

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