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Chemical ID: 7005063
Chemical ID:
7005063
Name [?]:
4-[3-allyl-5-[(4-methoxyphenyl)methylene]-4-oxo-thiazolidin-2-ylidene]aminobenzoic acid
SMILES [?]:
COc1ccc(cc1)C=C2C(=O)N(C(=Nc3ccc(cc3)C(=O)O)S2)CC=C
InChi [?]:
InChI=1/C21H18N2O4S/c1-3-12-23-19(24)18(13-14-4-10-17(27-2)11-5-14)28-21(23)22-16-8-6-15(7-9-16)20(25)26/h3-11,13H,1,12H2,2H3,(H,25,26)
InChi Info:
AuxInfo=1/1/N:28,1,27,5,7,18,20,17,21,4,8,26,9,6,19,16,3,10,11,22,14,15,13,12,23,24,2,25/E:(4,5)(6,7)(8,9)(10,11)(25,26)/rA:28nCOCCCCCCCCCONCNCCCCCCCOOSCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;d11;s11;s13;w14;s15;s16;d17;s18;d19;d16s20;s19;d22;s22;s10s14;s13;s26;d27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H18N2O4S |
All Atoms: | 46 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6856 |
Area: | 592.788 |
Solvation: | -4.13409 |
Coulombic: | -61.1497 |
Bond Count [?]
All: | 30 |
Single: | 19 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 394.445 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.38 |
LogP (Chemaxon): | 4.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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