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Chemical ID: 4152453
Chemical ID:
4152453
Name [?]:
2-cyano-3-(4-methoxyphenyl)-N-[4-(p-tolyl)thiazol-2-yl]-prop-2-enamide
SMILES [?]:
Cc1ccc(cc1)c2csc(n2)NC(=O)C(=Cc3ccc(cc3)OC)C#N
InChi [?]:
InChI=1/C21H17N3O2S/c1-14-3-7-16(8-4-14)19-13-27-21(23-19)24-20(25)17(12-22)11-15-5-9-18(26-2)10-6-15/h3-11,13H,1-2H3,(H,23,24,25)
InChi Info:
AuxInfo=1/1/N:1,25,3,7,19,23,4,6,20,22,17,26,9,2,18,5,16,21,8,14,11,27,12,13,15,24,10/E:(3,4)(5,6)(7,8)(9,10)/rA:27nCCCCCCCCCSCNNCOCCCCCCCCOCCN/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;s10;s8d11;s11;s13;d14;s14;w16;s17;s18;d19;s20;d21;d18s22;s21;s24;s16;t26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H17N3O2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8461 |
Area: | 602.392 |
Solvation: | -4.21371 |
Coulombic: | -38.7808 |
Bond Count [?]
All: | 29 |
Single: | 18 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 375.445 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.1 |
LogP (Chemaxon): | 5.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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