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Chemical ID: 7062730
Chemical ID:
7062730
Name [?]:
3-allyl-5-[(4-hydroxy-3-methoxy-phenyl)methylene]-2-(1-naphthylimino)thiazolidin-4-one
SMILES [?]:
COc1cc(ccc1O)C=C2C(=O)N(C(=Nc3cccc4c3cccc4)S2)CC=C
InChi [?]:
InChI=1/C24H20N2O3S/c1-3-13-26-23(28)22(15-16-11-12-20(27)21(14-16)29-2)30-24(26)25-19-10-6-8-17-7-4-5-9-18(17)19/h3-12,14-15,27H,1,13H2,2H3
InChi Info:
AuxInfo=1/0/N:30,1,29,25,24,19,26,20,23,18,6,7,28,4,10,5,21,22,17,8,3,11,12,15,16,14,9,13,2,27/rA:30nCOCCCCCCOCCCONCNCCCCCCCCCCSCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s5;w10;s11;d12;s12;s14;w15;s16;s17;d18;s19;d20;d17s21;s22;d23;s24;s21d25;s11s15;s14;s28;d29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H20N2O3S |
All Atoms: | 50 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4321 |
Area: | 601.93 |
Solvation: | -4.61614 |
Coulombic: | -51.149 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 5 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 416.493 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.62 |
LogP (Chemaxon): | 5.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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