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Chemical ID: 6154565
Chemical ID:
6154565
Name [?]:
N-[4-(4-chlorophenyl)thiazol-2-yl]-3-(3-methoxy-4-propoxy-phenyl)-prop-2-enamide
SMILES [?]:
CCCOc1ccc(cc1OC)C=CC(=O)Nc2nc(cs2)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C22H21ClN2O3S/c1-3-12-28-19-10-4-15(13-20(19)27-2)5-11-21(26)25-22-24-18(14-29-22)16-6-8-17(23)9-7-16/h4-11,13-14H,3,12H2,1-2H3,(H,24,25,26)
InChi Info:
AuxInfo=1/1/N:1,12,2,7,13,24,28,25,27,6,14,3,9,21,8,23,26,20,5,10,15,18,29,19,17,16,11,4,22/E:(6,7)(8,9)/rA:29nCCCOCCCCCCOCCCCONCNCCSCCCCCCCl/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s11;s8;w13;s14;d15;s15;s17;d18;s19;d20;s18s21;s20;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21ClN2O3S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5666 |
Area: | 663.611 |
Solvation: | -6.02371 |
Coulombic: | -42.9075 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 428.933 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.07 |
LogP (Chemaxon): | 5.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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