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Chemical ID: 5557215
Chemical ID:
5557215
Name [?]:
3-[[2-methoxy-4-[(4-oxo-2-phenylimino-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
SMILES [?]:
COc1cc(ccc1OCc2cccc(c2)C(=O)O)C=C3C(=O)NC(=Nc4ccccc4)S3
InChi [?]:
InChI=1/C25H20N2O5S/c1-31-21-13-16(10-11-20(21)32-15-17-6-5-7-18(12-17)24(29)30)14-22-23(28)27-25(33-22)26-19-8-3-2-4-9-19/h2-14H,15H2,1H3,(H,29,30)(H,26,27,28)
InChi Info:
AuxInfo=1/1/N:1,30,29,31,13,12,14,28,32,6,7,16,4,20,10,5,11,15,27,8,3,21,22,17,25,26,24,23,18,19,2,9,33/E:(3,4)(8,9)(29,30)/rA:33nCOCCCCCCOCCCCCCCCOOCCCONCNCCCCCCS/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H20N2O5S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2707 |
Area: | 708.376 |
Solvation: | -6.43875 |
Coulombic: | -71.8252 |
Bond Count [?]
All: | 36 |
Single: | 23 |
Double: | 13 |
Rotors: | 7 |
Chiral: | 2 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 460.503 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 3.98 |
LogP (Chemaxon): | 4.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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