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Chemical ID: 5289745
Chemical ID:
5289745
Name [?]:
2-(4-bromophenyl)imino-5-[(3-ethoxy-4-hydroxy-phenyl)methylene]thiazolidin-4-one
SMILES [?]:
CCOc1cc(ccc1O)C=C2C(=O)NC(=Nc3ccc(cc3)Br)S2
InChi [?]:
InChI=1/C18H15BrN2O3S/c1-2-24-15-9-11(3-8-14(15)22)10-16-17(23)21-18(25-16)20-13-6-4-12(19)5-7-13/h3-10,22H,2H2,1H3,(H,20,21,23)
InChi Info:
AuxInfo=1/1/N:1,2,7,20,22,19,23,8,5,11,6,21,18,9,4,12,13,16,24,17,15,10,14,3,25/E:(4,5)(6,7)/rA:25nCCOCCCCCCOCCCONCNCCCCCCBrS/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s6;w11;s12;d13;s13;s15;w16;s17;s18;d19;s20;d21;d18s22;s21;s12s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15BrN2O3S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.019 |
Area: | 577.08 |
Solvation: | -4.40799 |
Coulombic: | -52.0851 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 419.293 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 3.82 |
LogP (Chemaxon): | 4.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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