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Chemical ID: 4661196
Chemical ID:
4661196
Name [?]:
5-[(3-chloro-4-hydroxy-5-methoxy-phenyl)methylene]-3-ethyl-2-phenylimino-thiazolidin-4-one
SMILES [?]:
CCN1C(=O)C(=Cc2cc(c(c(c2)Cl)O)OC)SC1=Nc3ccccc3
InChi [?]:
InChI=1/C19H17ClN2O3S/c1-3-22-18(24)16(26-19(22)21-13-7-5-4-6-8-13)11-12-9-14(20)17(23)15(10-12)25-2/h4-11,23H,3H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,17,2,24,23,25,22,26,13,9,7,8,21,12,10,6,11,4,19,14,20,3,15,5,16,18/E:(5,6)(7,8)/rA:26nCCNCOCCCCCCCCClOOCSCNCCCCCC/rB:s1;s2;s3;d4;s4;w6;s7;s8;d9;s10;d11;d8s12;s12;s11;s10;s16;s6;s3s18;w19;s20;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H17ClN2O3S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.70795 |
Area: | 560.8 |
Solvation: | -4.31204 |
Coulombic: | -49.0128 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 388.869 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.79 |
LogP (Chemaxon): | 4.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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