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Chemical ID: 4451292
Chemical ID:
4451292
Name [?]:
3-(5-cinnamylidene-3-ethyl-4-oxo-thiazolidin-2-ylidene)aminobenzoic acid
SMILES [?]:
CCN1C(=O)C(=CC=Cc2ccccc2)SC1=Nc3cccc(c3)C(=O)O
InChi [?]:
InChI=1/C21H18N2O3S/c1-2-23-19(24)18(13-6-10-15-8-4-3-5-9-15)27-21(23)22-17-12-7-11-16(14-17)20(25)26/h3-14H,2H2,1H3,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,2,13,12,14,8,21,11,15,9,22,20,7,24,10,23,19,6,4,25,17,18,3,5,26,27,16/E:(4,5)(8,9)(25,26)/rA:27nCCNCOCCCCCCCCCCSCNCCCCCCCOO/rB:s1;s2;s3;d4;s4;w6;s7;w8;s9;s10;d11;s12;d13;d10s14;s6;s3s16;w17;s18;s19;d20;s21;d22;d19s23;s23;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H18N2O3S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.8131 |
Area: | 577.94 |
Solvation: | -2.63539 |
Coulombic: | -54.6583 |
Bond Count [?]
All: | 29 |
Single: | 18 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 3 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 378.445 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.76 |
LogP (Chemaxon): | 4.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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