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Chemical ID: 6120403
Chemical ID:
6120403
Name [?]:
5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylene]-3-(4-methoxyphenyl)-2-thioxo-thiazolidin-4-one
SMILES [?]:
COc1ccc(cc1)N2C(=O)C(=Cc3ccccc3OCc4ccccc4Cl)SC2=S
InChi [?]:
InChI=1/C24H18ClNO3S2/c1-28-19-12-10-18(11-13-19)26-23(27)22(31-24(26)30)14-16-6-3-5-9-21(16)29-15-17-7-2-4-8-20(17)25/h2-14H,15H2,1H3
InChi Info:
AuxInfo=1/0/N:1,24,16,25,17,15,23,26,18,5,7,4,8,13,21,14,22,6,3,27,19,12,10,30,28,9,11,2,20,31,29/E:(10,11)(12,13)/rA:31nCOCCCCCCNCOCCCCCCCCOCCCCCCCClSCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s19;s20;s21;s22;d23;s24;d25;d22s26;s27;s12;s9s29;d30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H18ClNO3S2 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.1317 |
Area: | 679.661 |
Solvation: | -3.85987 |
Coulombic: | -36.8516 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 467.989 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.55 |
LogP (Chemaxon): | 6.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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