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Chemical ID: 7084152
Chemical ID:
7084152
Name [?]:
4-[5-[[3-allyl-4-oxo-2-(p-tolylimino)thiazolidin-5-ylidene]methyl]-2-furyl]benzoic acid
SMILES [?]:
Cc1ccc(cc1)N=C2N(C(=O)C(=Cc3ccc(o3)c4ccc(cc4)C(=O)O)S2)CC=C
InChi [?]:
InChI=1/C25H20N2O4S/c1-3-14-27-23(28)22(32-25(27)26-19-10-4-16(2)5-11-19)15-20-12-13-21(31-20)17-6-8-18(9-7-17)24(29)30/h3-13,15H,1,14H2,2H3,(H,29,30)
InChi Info:
AuxInfo=1/1/N:32,1,31,3,7,21,25,22,24,4,6,16,17,30,14,2,20,23,5,15,18,13,11,26,9,8,10,12,27,28,19,29/E:(4,5)(6,7)(8,9)(10,11)(29,30)/rA:32nCCCCCCCNCNCOCCCCCCOCCCCCCCOOSCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;w8;s9;s10;d11;s11;w13;s14;d15;s16;d17;s15s18;s18;s20;d21;s22;d23;d20s24;s23;d26;s26;s9s13;s10;s30;d31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H20N2O4S |
All Atoms: | 52 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.211 |
Area: | 654.769 |
Solvation: | -4.15821 |
Coulombic: | -60.4251 |
Bond Count [?]
All: | 35 |
Single: | 22 |
Double: | 13 |
Rotors: | 6 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 444.503 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.55 |
LogP (Chemaxon): | 5.13 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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