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Chemical ID: 6845782
Chemical ID:
6845782
Name [?]:
4-(3-allyl-5-benzylidene-4-oxo-thiazolidin-2-ylidene)aminobenzoate
SMILES [?]:
C=CCN1C(=O)C(=Cc2ccccc2)SC1=Nc3ccc(cc3)C(=O)[O-]
InChi [?]:
InChI=1/C20H16N2O3S/c1-2-12-22-18(23)17(13-14-6-4-3-5-7-14)26-20(22)21-16-10-8-15(9-11-16)19(24)25/h2-11,13H,1,12H2,(H,24,25)/p-1
InChi Info:
AuxInfo=1/1/N:1,2,12,11,13,10,14,20,22,19,23,3,8,9,21,18,7,5,24,16,17,4,6,25,26,15/E:(4,5)(6,7)(8,9)(10,11)(24,25)/rA:26nCCCNCOCCCCCCCCSCNCCCCCCCOO-/rB:d1;s2;s3;s4;d5;s5;w7;s8;s9;d10;s11;d12;d9s13;s7;s4s15;w16;s17;s18;d19;s20;d21;d18s22;s21;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H15N2O3S- |
All Atoms: | 41 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -29.038 |
Area: | 555.51 |
Solvation: | -42.9258 |
Coulombic: | -29.2014 |
Bond Count [?]
All: | 28 |
Single: | 17 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 363.411 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.98 |
LogP (Chemaxon): | 4.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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