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Chemical ID: 4629791
Chemical ID:
4629791
Name [?]:
3-allyl-4-(4-methoxyphenyl)-N-phenyl-thiazol-2-imine
SMILES [?]:
COc1ccc(cc1)c2csc(=Nc3ccccc3)n2CC=C
InChi [?]:
InChI=1/C19H18N2OS/c1-3-13-21-18(15-9-11-17(22-2)12-10-15)14-23-19(21)20-16-7-5-4-6-8-16/h3-12,14H,1,13H2,2H3
InChi Info:
AuxInfo=1/0/N:23,1,22,17,16,18,15,19,5,7,4,8,21,10,6,14,3,9,12,13,20,2,11/E:(5,6)(7,8)(9,10)(11,12)/rA:23nCOCCCCCCCCSCNCCCCCCNCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;w12;s13;s14;d15;s16;d17;d14s18;s9s12;s20;s21;d22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H18N2OS |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0985 |
Area: | 519.334 |
Solvation: | -2.88481 |
Coulombic: | -24.2184 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 322.425 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.28 |
LogP (Chemaxon): | 5.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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