Chemical ID: 6877370

CC(C)Oc1ccc(cc1OC)C=CC(=O)Nc2nc(cs2)c3ccccc3
Chemical ID:
6877370
Name [?]:
3-(4-isopropoxy-3-methoxy-phenyl)-N-(4-phenylthiazol-2-yl)-prop-2-enamide
SMILES [?]:
CC(C)Oc1ccc(cc1OC)C=CC(=O)Nc2nc(cs2)c3ccccc3
InChi [?]:
InChI=1/C22H22N2O3S/c1-15(2)27-19-11-9-16(13-20(19)26-3)10-12-21(25)24-22-23-18(14-28-22)17-7-5-4-6-8-17/h4-15H,1-3H3,(H,23,24,25)
InChi Info:
AuxInfo=1/1/N:1,3,12,26,25,27,24,28,7,13,6,14,9,21,2,8,23,20,5,10,15,18,19,17,16,11,4,22/E:(1,2)(5,6)(7,8)/rA:28nCCCOCCCCCCOCCCCONCNCCSCCCCCC/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s10;s11;s8;w13;s14;d15;s15;s17;d18;s19;d20;s18s21;s20;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H22N2O3S
All Atoms:50
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:9.45588
Area:617.342
Solvation:-5.97767
Coulombic:-42.6277
Bond Count [?]
All:30
Single:20
Double:10
Rotors:8
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:394.488
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:4.55
LogP (Chemaxon):5.29

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