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Chemical ID: 5537522
Chemical ID:
5537522
Name [?]:
3-[3-ethyl-5-(1-naphthylmethylene)-4-oxo-thiazolidin-2-ylidene]aminobenzoic acid
SMILES [?]:
CCN1C(=O)C(=Cc2cccc3c2cccc3)SC1=Nc4cccc(c4)C(=O)O
InChi [?]:
InChI=1/C23H18N2O3S/c1-2-25-21(26)20(14-16-9-5-8-15-7-3-4-12-19(15)16)29-23(25)24-18-11-6-10-17(13-18)22(27)28/h3-14H,2H2,1H3,(H,27,28)
InChi Info:
AuxInfo=1/1/N:1,2,16,15,10,23,17,11,9,24,22,14,26,7,12,8,25,21,13,6,4,27,19,20,3,5,28,29,18/E:(27,28)/rA:29nCCNCOCCCCCCCCCCCCSCNCCCCCCCOO/rB:s1;s2;s3;d4;s4;w6;s7;s8;d9;s10;d11;d8s12;s13;d14;s15;s12d16;s6;s3s18;w19;s20;s21;d22;s23;d24;d21s25;s25;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H18N2O3S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.7037 |
Area: | 588.169 |
Solvation: | -3.00058 |
Coulombic: | -54.0 |
Bond Count [?]
All: | 32 |
Single: | 20 |
Double: | 12 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 402.467 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.54 |
LogP (Chemaxon): | 5.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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