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Chemical ID: 6464618
Chemical ID:
6464618
Name [?]:
[2-methoxy-5-[[2-(4-methoxyphenyl)imino-4-oxo-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzoate
SMILES [?]:
Cc1ccc(cc1)C(=O)Oc2cc(ccc2OC)C=C3C(=O)NC(=Nc4ccc(cc4)OC)S3
InChi [?]:
InChI=1/C26H22N2O5S/c1-16-4-7-18(8-5-16)25(30)33-22-14-17(6-13-21(22)32-3)15-23-24(29)28-26(34-23)27-19-9-11-20(31-2)12-10-19/h4-15H,1-3H3,(H,27,28,29)
InChi Info:
AuxInfo=1/1/N:1,33,18,3,7,14,4,6,27,31,28,30,15,12,19,2,13,5,26,29,16,11,20,21,8,24,25,23,22,9,32,17,10,34/E:(4,5)(7,8)(9,10)(11,12)/rA:34nCCCCCCCCOOCCCCCCOCCCCONCNCCCCCCOCS/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;d12;s13;d14;d11s15;s16;s17;s13;w19;s20;d21;s21;s23;w24;s25;s26;d27;s28;d29;d26s30;s29;s32;s20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H22N2O5S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.6072 |
Area: | 720.041 |
Solvation: | -5.39387 |
Coulombic: | -63.9806 |
Bond Count [?]
All: | 37 |
Single: | 24 |
Double: | 13 |
Rotors: | 7 |
Chiral: | 2 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 474.529 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.59 |
LogP (Chemaxon): | 5.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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