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Chemical ID: 4355308
Chemical ID:
4355308
Name [?]:
5-[(4-allyloxy-3-bromo-phenyl)methylene]-2-(2,3-dichlorophenyl)imino-thiazolidin-4-one
SMILES [?]:
C=CCOc1ccc(cc1Br)C=C2C(=O)NC(=Nc3cccc(c3Cl)Cl)S2
InChi [?]:
InChI=1/C19H13BrCl2N2O2S/c1-2-8-26-15-7-6-11(9-12(15)20)10-16-18(25)24-19(27-16)23-14-5-3-4-13(21)17(14)22/h2-7,9-10H,1,8H2,(H,23,24,25)
InChi Info:
AuxInfo=1/1/N:1,2,21,22,20,7,6,3,9,12,8,10,23,19,5,13,24,14,17,11,26,25,18,16,15,4,27/rA:27nCCCOCCCCCCBrCCCONCNCCCCCCClClS/rB:d1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s8;w12;s13;d14;s14;s16;w17;s18;s19;d20;s21;d22;d19s23;s24;s23;s13s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H13BrCl2N2O2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.6574 |
Area: | 639.65 |
Solvation: | -3.33381 |
Coulombic: | -39.0568 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 484.194 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.66 |
LogP (Chemaxon): | 6.67 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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