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Chemical ID: 6877380
Chemical ID:
6877380
Name [?]:
3-(4-isopropoxy-3-methoxy-phenyl)-N-[4-(4-phenylphenyl)thiazol-2-yl]-prop-2-enamide
SMILES [?]:
CC(C)Oc1ccc(cc1OC)C=CC(=O)Nc2nc(cs2)c3ccc(cc3)c4ccccc4
InChi [?]:
InChI=1/C28H26N2O3S/c1-19(2)33-25-15-9-20(17-26(25)32-3)10-16-27(31)30-28-29-24(18-34-28)23-13-11-22(12-14-23)21-7-5-4-6-8-21/h4-19H,1-3H3,(H,29,30,31)
InChi Info:
AuxInfo=1/1/N:1,3,12,32,31,33,30,34,7,13,25,27,24,28,6,14,9,21,2,8,29,26,23,20,5,10,15,18,19,17,16,11,4,22/E:(1,2)(5,6)(7,8)(11,12)(13,14)/rA:34nCCCOCCCCCCOCCCCONCNCCSCCCCCCCCCCCC/rB:s1;s2;s2;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;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H26N2O3S |
All Atoms: | 60 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6486 |
Area: | 720.703 |
Solvation: | -6.36901 |
Coulombic: | -44.0194 |
Bond Count [?]
All: | 37 |
Single: | 24 |
Double: | 13 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 470.584 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 6.49 |
LogP (Chemaxon): | 6.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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