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Chemical ID: 4147629
Chemical ID:
4147629
Name [?]:
2-cyano-3-(4-methoxyphenyl)-N-(4-phenylthiazol-2-yl)-prop-2-enamide
SMILES [?]:
COc1ccc(cc1)C=C(C#N)C(=O)Nc2nc(cs2)c3ccccc3
InChi [?]:
InChI=1/C20H15N3O2S/c1-25-17-9-7-14(8-10-17)11-16(12-21)19(24)23-20-22-18(13-26-20)15-5-3-2-4-6-15/h2-11,13H,1H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,24,23,25,22,26,5,7,4,8,9,11,19,6,21,10,3,18,13,16,12,17,15,14,2,20/E:(3,4)(5,6)(7,8)(9,10)/rA:26nCOCCCCCCCCCNCONCNCCSCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;t11;s10;d13;s13;s15;d16;s17;d18;s16s19;s18;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H15N3O2S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6761 |
Area: | 586.608 |
Solvation: | -3.98907 |
Coulombic: | -39.4778 |
Bond Count [?]
All: | 28 |
Single: | 17 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 361.418 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.67 |
LogP (Chemaxon): | 4.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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