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Chemical ID: 5868380
Chemical ID:
5868380
Name [?]:
5-[(3-bromo-5-ethoxy-4-methoxy-phenyl)methylene]-2-(4-bromophenyl)imino-thiazolidin-4-one
SMILES [?]:
CCOc1cc(cc(c1OC)Br)C=C2C(=O)NC(=Nc3ccc(cc3)Br)S2
InChi [?]:
InChI=1/C19H16Br2N2O3S/c1-3-26-15-9-11(8-14(21)17(15)25-2)10-16-18(24)23-19(27-16)22-13-6-4-12(20)5-7-13/h4-10H,3H2,1-2H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,11,2,22,24,21,25,7,5,13,6,23,20,8,4,14,9,15,18,26,12,19,17,16,10,3,27/E:(4,5)(6,7)/rA:27nCCOCCCCCCOCBrCCCONCNCCCCCCBrS/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s8;s6;w13;s14;d15;s15;s17;w18;s19;s20;d21;s22;d23;d20s24;s23;s14s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16Br2N2O3S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7677 |
Area: | 619.627 |
Solvation: | -4.72294 |
Coulombic: | -43.4905 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 512.216 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.67 |
LogP (Chemaxon): | 5.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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