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Chemical ID: 7010409
Chemical ID:
7010409
Name [?]:
3-allyl-5-[(4-hydroxy-3-methoxy-phenyl)methylene]-2-(3-hydroxyphenyl)imino-thiazolidin-4-one
SMILES [?]:
COc1cc(ccc1O)C=C2C(=O)N(C(=Nc3cccc(c3)O)S2)CC=C
InChi [?]:
InChI=1/C20H18N2O4S/c1-3-9-22-19(25)18(11-13-7-8-16(24)17(10-13)26-2)27-20(22)21-14-5-4-6-15(23)12-14/h3-8,10-12,23-24H,1,9H2,2H3
InChi Info:
AuxInfo=1/0/N:27,1,26,19,18,20,6,7,25,4,10,22,5,17,21,8,3,11,12,15,16,14,23,9,13,2,24/rA:27nCOCCCCCCOCCCONCNCCCCCCOSCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s5;w10;s11;d12;s12;s14;w15;s16;s17;d18;s19;d20;d17s21;s21;s11s15;s14;s25;d26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18N2O4S |
All Atoms: | 45 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.86523 |
Area: | 572.075 |
Solvation: | -5.43664 |
Coulombic: | -64.967 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 382.434 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 2.95 |
LogP (Chemaxon): | 4.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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