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Chemical ID: 5560613
Chemical ID:
5560613
Name [?]:
5-[(3-chloro-4-hydroxy-5-methoxy-phenyl)methylene]-2-(4-ethoxyphenyl)imino-thiazolidin-4-one
SMILES [?]:
CCOc1ccc(cc1)N=C2NC(=O)C(=Cc3cc(c(c(c3)Cl)O)OC)S2
InChi [?]:
InChI=1/C19H17ClN2O4S/c1-3-26-13-6-4-12(5-7-13)21-19-22-18(24)16(27-19)10-11-8-14(20)17(23)15(9-11)25-2/h4-10,23H,3H2,1-2H3,(H,21,22,24)
InChi Info:
AuxInfo=1/1/N:1,26,2,6,8,5,9,22,18,16,17,7,4,21,19,15,20,13,11,23,10,12,24,14,25,3,27/E:(4,5)(6,7)/rA:27nCCOCCCCCCNCNCOCCCCCCCCClOOCS/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;w10;s11;s12;d13;s13;w15;s16;s17;d18;s19;d20;d17s21;s21;s20;s19;s25;s11s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H17ClN2O4S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.55978 |
Area: | 612.231 |
Solvation: | -5.74598 |
Coulombic: | -58.7515 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 404.868 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 3.56 |
LogP (Chemaxon): | 4.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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