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Chemical ID: 6877532
Chemical ID:
6877532
Name [?]:
3-(4-isopropylphenyl)-N-[4-(4-propoxyphenyl)thiazol-2-yl]-prop-2-enamide
SMILES [?]:
CCCOc1ccc(cc1)c2csc(n2)NC(=O)C=Cc3ccc(cc3)C(C)C
InChi [?]:
InChI=1/C24H26N2O2S/c1-4-15-28-21-12-10-20(11-13-21)22-16-29-24(25-22)26-23(27)14-7-18-5-8-19(9-6-18)17(2)3/h5-14,16-17H,4,15H2,1-3H3,(H,25,26,27)
InChi Info:
AuxInfo=1/1/N:1,28,29,2,22,26,20,23,25,7,9,6,10,19,3,12,27,21,24,8,5,11,17,14,15,16,18,4,13/E:(2,3)(5,6)(8,9)(10,11)(12,13)/rA:29nCCCOCCCCCCCCSCNNCOCCCCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s12;s13;s11d14;s14;s16;d17;s17;w19;s20;s21;d22;s23;d24;d21s25;s24;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H26N2O2S |
All Atoms: | 55 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.4882 |
Area: | 661.986 |
Solvation: | -4.06148 |
Coulombic: | -36.7136 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 406.542 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 6.2 |
LogP (Chemaxon): | 6.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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