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Chemical ID: 7136233
Chemical ID:
7136233
Name [?]:
5-[(4-benzyloxyphenyl)methylene]-2-(4-hydroxyphenyl)imino-thiazolidin-4-one
SMILES [?]:
c1ccc(cc1)COc2ccc(cc2)C=C3C(=O)NC(=Nc4ccc(cc4)O)S3
InChi [?]:
InChI=1/C23H18N2O3S/c26-19-10-8-18(9-11-19)24-23-25-22(27)21(29-23)14-16-6-12-20(13-7-16)28-15-17-4-2-1-3-5-17/h1-14,26H,15H2,(H,24,25,27)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,11,13,23,27,24,26,10,14,15,7,12,4,22,25,9,16,17,20,21,19,28,18,8,29/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:29nCCCCCCCOCCCCCCCCCONCNCCCCCCOS/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;d9s13;s12;w15;s16;d17;s17;s19;w20;s21;s22;d23;s24;d25;d22s26;s25;s16s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H18N2O3S |
All Atoms: | 47 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.4251 |
Area: | 634.614 |
Solvation: | -4.44022 |
Coulombic: | -53.7244 |
Bond Count [?]
All: | 32 |
Single: | 20 |
Double: | 12 |
Rotors: | 5 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 402.467 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 4.31 |
LogP (Chemaxon): | 5.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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