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Chemical ID: 5556785
Chemical ID:
5556785
Name [?]:
3-[[2-methoxy-4-[(4-oxo-3-phenyl-2-phenylimino-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
SMILES [?]:
COc1cc(ccc1OCc2cccc(c2)C(=O)O)C=C3C(=O)N(C(=Nc4ccccc4)S3)c5ccccc5
InChi [?]:
InChI=1/C31H24N2O5S/c1-37-27-18-21(15-16-26(27)38-20-22-9-8-10-23(17-22)30(35)36)19-28-29(34)33(25-13-6-3-7-14-25)31(39-28)32-24-11-4-2-5-12-24/h2-19H,20H2,1H3,(H,35,36)
InChi Info:
AuxInfo=1/1/N:1,30,37,29,31,36,38,13,12,14,28,32,35,39,6,7,16,4,20,10,5,11,15,27,34,8,3,21,22,17,25,26,24,23,18,19,2,9,33/E:(4,5)(6,7)(11,12)(13,14)(35,36)/rA:39nCOCCCCCCOCCCCCCCCOOCCCONCNCCCCCCSCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s15;d17;s17;s5;w20;s21;d22;s22;s24;w25;s26;s27;d28;s29;d30;d27s31;s21s25;s24;s34;d35;s36;d37;d34s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H24N2O5S |
All Atoms: | 39 |
Heavy Atoms: | 39 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6467 |
Area: | 734.303 |
Solvation: | -6.71085 |
Coulombic: | -68.8641 |
Bond Count [?]
All: | 43 |
Single: | 27 |
Double: | 16 |
Rotors: | 8 |
Chiral: | 2 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 536.599 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 5.69 |
LogP (Chemaxon): | 7.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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