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Chemical ID: 6851710
Chemical ID:
6851710
Name [?]:
3-(4-chlorophenyl)-2-cyano-N-[4-(3-methoxyphenyl)thiazol-2-yl]-prop-2-enamide
SMILES [?]:
COc1cccc(c1)c2csc(n2)NC(=O)C(=Cc3ccc(cc3)Cl)C#N
InChi [?]:
InChI=1/C20H14ClN3O2S/c1-26-17-4-2-3-14(10-17)18-12-27-20(23-18)24-19(25)15(11-22)9-13-5-7-16(21)8-6-13/h2-10,12H,1H3,(H,23,24,25)
InChi Info:
AuxInfo=1/1/N:1,5,6,4,20,24,21,23,18,8,26,10,19,7,17,22,3,9,15,12,25,27,13,14,16,2,11/E:(5,6)(7,8)/rA:27nCOCCCCCCCCSCNNCOCCCCCCCCClCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s10;s11;s9d12;s12;s14;d15;s15;w17;s18;s19;d20;s21;d22;d19s23;s22;s17;t26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H14ClN3O2S |
All Atoms: | 41 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2069 |
Area: | 615.717 |
Solvation: | -4.18605 |
Coulombic: | -39.1049 |
Bond Count [?]
All: | 29 |
Single: | 18 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 395.863 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.29 |
LogP (Chemaxon): | 5.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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