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Chemical ID: 6359539
Chemical ID:
6359539
Name [?]:
3-(4-isopropylphenyl)-N-[4-(2-naphthyl)thiazol-2-yl]-prop-2-enamide
SMILES [?]:
CC(C)c1ccc(cc1)C=CC(=O)Nc2nc(cs2)c3ccc4ccccc4c3
InChi [?]:
InChI=1/C25H22N2OS/c1-17(2)19-10-7-18(8-11-19)9-14-24(28)27-25-26-23(16-29-25)22-13-12-20-5-3-4-6-21(20)15-22/h3-17H,1-2H3,(H,26,27,28)
InChi Info:
AuxInfo=1/1/N:1,3,25,26,24,27,6,8,10,5,9,22,21,11,29,18,2,7,4,23,28,20,17,12,15,16,14,13,19/E:(1,2)(7,8)(10,11)/rA:29nCCCCCCCCCCCCONCNCCSCCCCCCCCCC/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;w10;s11;d12;s12;s14;d15;s16;d17;s15s18;s17;s20;d21;s22;s23;d24;s25;d26;d23s27;d20s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H22N2OS |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.5879 |
Area: | 624.973 |
Solvation: | -3.03644 |
Coulombic: | -30.457 |
Bond Count [?]
All: | 32 |
Single: | 20 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 398.521 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.77 |
LogP (Chemaxon): | 7.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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