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Chemical ID: 7141045
Chemical ID:
7141045
Name [?]:
5-[(3-bromophenyl)methylene]-2-(4-ethylphenyl)imino-thiazolidin-4-one
SMILES [?]:
CCc1ccc(cc1)N=C2NC(=O)C(=Cc3cccc(c3)Br)S2
InChi [?]:
InChI=1/C18H15BrN2OS/c1-2-12-6-8-15(9-7-12)20-18-21-17(22)16(23-18)11-13-4-3-5-14(19)10-13/h3-11H,2H2,1H3,(H,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,2,18,17,19,4,8,5,7,21,15,3,16,20,6,14,12,10,22,9,11,13,23/E:(6,7)(8,9)/rA:23nCCCCCCCCNCNCOCCCCCCCCBrS/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s20;s10s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15BrN2OS |
All Atoms: | 38 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.7205 |
Area: | 540.498 |
Solvation: | -1.79194 |
Coulombic: | -30.792 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 2 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 387.295 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.79 |
LogP (Chemaxon): | 6.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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