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Chemical ID: 6860198
Chemical ID:
6860198
Name [?]:
3-[4-[(4-chlorophenyl)methoxy]-3-methoxy-phenyl]-N-[4-(4-chlorophenyl)thiazol-2-yl]-prop-2-enamide
SMILES [?]:
COc1cc(ccc1OCc2ccc(cc2)Cl)C=CC(=O)Nc3nc(cs3)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C26H20Cl2N2O3S/c1-32-24-14-17(4-12-23(24)33-15-18-2-8-20(27)9-3-18)5-13-25(31)30-26-29-22(16-34-26)19-6-10-21(28)11-7-19/h2-14,16H,15H2,1H3,(H,29,30,31)
InChi Info:
AuxInfo=1/1/N:1,12,16,6,18,29,33,13,15,30,32,7,19,4,10,26,5,11,28,14,31,25,8,3,20,23,17,34,24,22,21,2,9,27/E:(2,3)(6,7)(8,9)(10,11)/rA:34nCOCCCCCCOCCCCCCCClCCCONCNCCSCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s14;s5;w18;s19;d20;s20;s22;d23;s24;d25;s23s26;s25;s28;d29;s30;d31;d28s32;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H20Cl2N2O3S |
All Atoms: | 54 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.6033 |
Area: | 761.013 |
Solvation: | -6.422 |
Coulombic: | -44.3991 |
Bond Count [?]
All: | 37 |
Single: | 24 |
Double: | 13 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 511.42 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 6.62 |
LogP (Chemaxon): | 7.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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