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Chemical ID: 6877370
Chemical ID:
6877370
Name [?]:
3-(4-isopropoxy-3-methoxy-phenyl)-N-(4-phenylthiazol-2-yl)-prop-2-enamide
SMILES [?]:
CC(C)Oc1ccc(cc1OC)C=CC(=O)Nc2nc(cs2)c3ccccc3
InChi [?]:
InChI=1/C22H22N2O3S/c1-15(2)27-19-11-9-16(13-20(19)26-3)10-12-21(25)24-22-23-18(14-28-22)17-7-5-4-6-8-17/h4-15H,1-3H3,(H,23,24,25)
InChi Info:
AuxInfo=1/1/N:1,3,12,26,25,27,24,28,7,13,6,14,9,21,2,8,23,20,5,10,15,18,19,17,16,11,4,22/E:(1,2)(5,6)(7,8)/rA:28nCCCOCCCCCCOCCCCONCNCCSCCCCCC/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22N2O3S |
All Atoms: | 50 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.45588 |
Area: | 617.342 |
Solvation: | -5.97767 |
Coulombic: | -42.6277 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 394.488 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.55 |
LogP (Chemaxon): | 5.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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