Chemical ID: 6185945

CC(c1ccccc1)Sc2nnc(s2)NC(=O)c3cc4ccccc4oc3=O
Chemical ID:
6185945
Name [?]:
2-oxo-N-[5-(1-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]-chromene-3-carboxamide
SMILES [?]:
CC(c1ccccc1)Sc2nnc(s2)NC(=O)c3cc4ccccc4oc3=O
InChi [?]:
InChI=1/C20H15N3O3S2/c1-12(13-7-3-2-4-8-13)27-20-23-22-19(28-20)21-17(24)15-11-14-9-5-6-10-16(14)26-18(15)25/h2-12H,1H3,(H,21,22,24)
InChi Info:
AuxInfo=1/1/N:1,6,5,7,22,23,4,8,21,24,19,2,3,20,18,25,16,27,13,10,15,12,11,17,28,26,9,14/E:(3,4)(7,8)/rA:28cCCCCCCCCSCNNCSNCOCCCCCCCCOCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s2;s9;d10;s11;d12;s10s13;s13;s15;d16;s16;d18;s19;s20;d21;s22;d23;d20s24;s25;s18s26;d27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H15N3O3S2
All Atoms:28
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:10.7033
Area:620.29
Solvation:-4.8039
Coulombic:-46.2008
Bond Count [?]
All:31
Single:20
Double:11
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:409.484
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:4.43
LogP (Chemaxon):4.63

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue