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Chemical ID: 5538661
Chemical ID:
5538661
Name [?]:
3-ethyl-5-[(6-methylbenzo[1,3]dioxol-5-yl)methylene]-2-phenylimino-thiazolidin-4-one
SMILES [?]:
CCN1C(=O)C(=Cc2cc3c(cc2C)OCO3)SC1=Nc4ccccc4
InChi [?]:
InChI=1/C20H18N2O3S/c1-3-22-19(23)18(26-20(22)21-15-7-5-4-6-8-15)11-14-10-17-16(9-13(14)2)24-12-25-17/h4-11H,3,12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,14,2,24,23,25,22,26,12,9,7,16,13,8,21,11,10,6,4,19,20,3,5,15,17,18/E:(5,6)(7,8)/rA:26nCCNCOCCCCCCCCCOCOSCNCCCCCC/rB:s1;s2;s3;d4;s4;w6;s7;s8;d9;s10;d11;d8s12;s13;s11;s15;s10s16;s6;s3s18;w19;s20;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18N2O3S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1311 |
Area: | 538.726 |
Solvation: | -3.33708 |
Coulombic: | -41.82 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 2 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 366.435 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.85 |
LogP (Chemaxon): | 5.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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