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Chemical ID: 6463447
Chemical ID:
6463447
Name [?]:
4-[[3-(3,5-dimethylphenyl)-2-(3,5-dimethylphenyl)imino-4-oxo-thiazolidin-5-ylidene]methyl]benzoic acid
SMILES [?]:
Cc1cc(cc(c1)N=C2N(C(=O)C(=Cc3ccc(cc3)C(=O)O)S2)c4cc(cc(c4)C)C)C
InChi [?]:
InChI=1/C27H24N2O3S/c1-16-9-17(2)12-22(11-16)28-27-29(23-13-18(3)10-19(4)14-23)25(30)24(33-27)15-20-5-7-21(8-6-20)26(31)32/h5-15H,1-4H3,(H,31,32)
InChi Info:
AuxInfo=1/1/N:1,33,31,32,16,20,17,19,3,28,7,5,30,26,14,2,4,29,27,15,18,6,25,13,11,21,9,8,10,12,22,23,24/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(16,17)(18,19)(31,32)/rA:33nCCCCCCCNCNCOCCCCCCCCCOOSCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;w8;s9;s10;d11;s11;w13;s14;s15;d16;s17;d18;d15s19;s18;d21;s21;s9s13;s10;s25;d26;s27;d28;d25s29;s29;s27;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H24N2O3S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.6256 |
Area: | 621.521 |
Solvation: | -2.91245 |
Coulombic: | -53.4825 |
Bond Count [?]
All: | 36 |
Single: | 23 |
Double: | 13 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 456.557 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 6.16 |
LogP (Chemaxon): | 7.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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