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Chemical ID: 6877372
Chemical ID:
6877372
Name [?]:
3-(4-isopropoxy-3-methoxy-phenyl)-N-[4-(p-tolyl)thiazol-2-yl]-prop-2-enamide
SMILES [?]:
Cc1ccc(cc1)c2csc(n2)NC(=O)C=Cc3ccc(c(c3)OC)OC(C)C
InChi [?]:
InChI=1/C23H24N2O3S/c1-15(2)28-20-11-7-17(13-21(20)27-4)8-12-22(26)25-23-24-19(14-29-23)18-9-5-16(3)6-10-18/h5-15H,1-4H3,(H,24,25,26)
InChi Info:
AuxInfo=1/1/N:28,29,1,25,3,7,19,17,4,6,20,16,23,9,27,2,18,5,8,21,22,14,11,12,13,15,24,26,10/E:(1,2)(5,6)(9,10)/rA:29nCCCCCCCCCSCNNCOCCCCCCCCOCOCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;s10;s8d11;s11;s13;d14;s14;w16;s17;s18;d19;s20;d21;d18s22;s22;s24;s21;s26;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H24N2O3S |
All Atoms: | 53 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1223 |
Area: | 643.975 |
Solvation: | -5.97709 |
Coulombic: | -42.3686 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 408.514 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.98 |
LogP (Chemaxon): | 5.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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