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Chemical ID: 6215808
Chemical ID:
6215808
Name [?]:
N-[4-(4-isopropylphenyl)thiazol-2-yl]-3-phenyl-prop-2-enamide
SMILES [?]:
CC(C)c1ccc(cc1)c2csc(n2)NC(=O)C=Cc3ccccc3
InChi [?]:
InChI=1/C21H20N2OS/c1-15(2)17-9-11-18(12-10-17)19-14-25-21(22-19)23-20(24)13-8-16-6-4-3-5-7-16/h3-15H,1-2H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,3,23,22,24,21,25,19,5,9,6,8,18,11,2,20,4,7,10,16,13,14,15,17,12/E:(1,2)(4,5)(6,7)(9,10)(11,12)/rA:25nCCCCCCCCCCCSCNNCOCCCCCCCC/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;d10;s11;s12;s10d13;s13;s15;d16;s16;w18;s19;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20N2OS |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3572 |
Area: | 567.041 |
Solvation: | -2.81888 |
Coulombic: | -29.8713 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 348.462 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.51 |
LogP (Chemaxon): | 6.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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