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Chemical ID: 6851700
Chemical ID:
6851700
Name [?]:
N-[4-(3-chlorophenyl)-5-methyl-thiazol-2-yl]-3-(4-methoxyphenyl)-prop-2-enamide
SMILES [?]:
Cc1c(nc(s1)NC(=O)C=Cc2ccc(cc2)OC)c3cccc(c3)Cl
InChi [?]:
InChI=1/C20H17ClN2O2S/c1-13-19(15-4-3-5-16(21)12-15)23-20(26-13)22-18(24)11-8-14-6-9-17(25-2)10-7-14/h3-12H,1-2H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,19,22,21,23,13,17,11,14,16,10,25,2,12,20,24,15,8,3,5,26,7,4,9,18,6/E:(6,7)(9,10)/rA:26nCCCNCSNCOCCCCCCCCOCCCCCCCCl/rB:s1;d2;s3;d4;s2s5;s5;s7;d8;s8;w10;s11;s12;d13;s14;d15;d12s16;s15;s18;s3;s20;d21;s22;d23;d20s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17ClN2O2S |
All Atoms: | 43 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7832 |
Area: | 592.488 |
Solvation: | -4.02903 |
Coulombic: | -35.9613 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 384.88 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.49 |
LogP (Chemaxon): | 5.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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