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Chemical ID: 7148904
Chemical ID:
7148904
Name [?]:
4-(5-cinnamylidene-3-methyl-4-oxo-thiazolidin-2-ylidene)aminobenzoic acid
SMILES [?]:
CN1C(=O)C(=CC=Cc2ccccc2)SC1=Nc3ccc(cc3)C(=O)O
InChi [?]:
InChI=1/C20H16N2O3S/c1-22-18(23)17(9-5-8-14-6-3-2-4-7-14)26-20(22)21-16-12-10-15(11-13-16)19(24)25/h2-13H,1H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,12,11,13,7,10,14,8,6,20,22,19,23,9,21,18,5,3,24,16,17,2,4,25,26,15/E:(3,4)(6,7)(10,11)(12,13)(24,25)/rA:26nCNCOCCCCCCCCCCSCNCCCCCCCOO/rB:s1;s2;d3;s3;w5;s6;w7;s8;s9;d10;s11;d12;d9s13;s5;s2s15;w16;s17;s18;d19;s20;d21;d18s22;s21;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H16N2O3S |
All Atoms: | 42 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6795 |
Area: | 584.57 |
Solvation: | -2.93473 |
Coulombic: | -54.2126 |
Bond Count [?]
All: | 28 |
Single: | 17 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 3 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 364.419 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.33 |
LogP (Chemaxon): | 4.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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