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Chemical ID: 5300118
Chemical ID:
5300118
Name [?]:
2-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-[(3,4,5-trimethoxyphenyl)methylene]thiazolidin-4-one
SMILES [?]:
COc1cc(cc(c1OC)OC)C=C2C(=O)NC(=Nc3ccc(c(c3)C(F)(F)F)Cl)S2
InChi [?]:
InChI=1/C20H16ClF3N2O4S/c1-28-14-6-10(7-15(29-2)17(14)30-3)8-16-18(27)26-19(31-16)25-11-4-5-13(21)12(9-11)20(22,23)24/h4-9H,1-3H3,(H,25,26,27)
InChi Info:
AuxInfo=1/1/N:1,12,10,21,22,4,6,13,25,5,20,24,23,3,7,14,8,15,18,26,30,27,28,29,19,17,16,2,11,9,31/E:(1,2)(6,7)(14,15)(22,23,24)(28,29)/rA:31nCOCCCCCCOCOCCCCONCNCCCCCCCFFFClS/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;w13;s14;d15;s15;s17;w18;s19;s20;d21;s22;d23;d20s24;s24;s26;s26;s26;s23;s14s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H16ClF3N2O4S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.41516 |
Area: | 636.468 |
Solvation: | -7.49655 |
Coulombic: | -67.2013 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 2 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 472.866 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.98 |
LogP (Chemaxon): | 4.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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