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Chemical ID: 4851692
Chemical ID:
4851692
Name [?]:
4-(5-benzylidene-3-ethyl-4-oxo-thiazolidin-2-ylidene)aminobenzoic acid
SMILES [?]:
CCN1C(=O)C(=Cc2ccccc2)SC1=Nc3ccc(cc3)C(=O)O
InChi [?]:
InChI=1/C19H16N2O3S/c1-2-21-17(22)16(12-13-6-4-3-5-7-13)25-19(21)20-15-10-8-14(9-11-15)18(23)24/h3-12H,2H2,1H3,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,2,11,10,12,9,13,19,21,18,22,7,8,20,17,6,4,23,15,16,3,5,24,25,14/E:(4,5)(6,7)(8,9)(10,11)(23,24)/rA:25nCCNCOCCCCCCCCSCNCCCCCCCOO/rB:s1;s2;s3;d4;s4;w6;s7;s8;d9;s10;d11;d8s12;s6;s3s14;w15;s16;s17;d18;s19;d20;d17s21;s20;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16N2O3S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6032 |
Area: | 535.388 |
Solvation: | -2.78151 |
Coulombic: | -53.3288 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 352.408 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.27 |
LogP (Chemaxon): | 4.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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