Chemical ID: 7005063

COc1ccc(cc1)C=C2C(=O)N(C(=Nc3ccc(cc3)C(=O)O)S2)CC=C
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

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Descriptor Annotations

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