Chemical ID: 7325244

Cc1ccc(cc1C)c2nnc(o2)SCc3cc(=O)oc4c3ccc(c4C)C
Chemical ID:
7325244
Name [?]:
4-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7,8-dimethyl-chromen-2-one
SMILES [?]:
Cc1ccc(cc1C)c2nnc(o2)SCc3cc(=O)oc4c3ccc(c4C)C
InChi [?]:
InChI=1/C22H20N2O3S/c1-12-5-7-16(9-14(12)3)21-23-24-22(27-21)28-11-17-10-19(25)26-20-15(4)13(2)6-8-18(17)20/h5-10H,11H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,28,8,27,3,24,4,23,6,17,15,2,25,7,26,5,16,22,18,21,9,12,10,11,19,20,13,14/rA:28nCCCCCCCCCNNCOSCCCCOOCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;d9;s10;d11;s9s12;s12;s14;s15;d16;s17;d18;s18;s20;s16s21;d22;s23;d24;d21s25;s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H20N2O3S
All Atoms:48
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:12.8156
Area:619.661
Solvation:-2.67594
Coulombic:-35.7423
Bond Count [?]
All:31
Single:21
Double:10
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:392.472
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:6.3
LogP (Chemaxon):6.07

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