Chemical ID: 4855021

COc1cc(cc(c1OC)OC)C=C2C(=O)NC(=Nc3cccc(c3)C(F)(F)F)S2
Chemical ID:
4855021
Name [?]:
2-[3-(trifluoromethyl)phenyl]imino-5-[(3,4,5-trimethoxyphenyl)methylene]thiazolidin-4-one
SMILES [?]:
COc1cc(cc(c1OC)OC)C=C2C(=O)NC(=Nc3cccc(c3)C(F)(F)F)S2
InChi [?]:
InChI=1/C20H17F3N2O4S/c1-27-14-7-11(8-15(28-2)17(14)29-3)9-16-18(26)25-19(30-16)24-13-6-4-5-12(10-13)20(21,22)23/h4-10H,1-3H3,(H,24,25,26)
InChi Info:
AuxInfo=1/1/N:1,12,10,22,23,21,4,6,13,25,5,24,20,3,7,14,8,15,18,26,27,28,29,19,17,16,2,11,9,30/E:(1,2)(7,8)(14,15)(21,22,23)(27,28)/rA:30nCOCCCCCCOCOCCCCONCNCCCCCCCFFFS/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;s14s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H17F3N2O4S
All Atoms:30
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:8.09546
Area:612.081
Solvation:-7.20658
Coulombic:-68.1011
Bond Count [?]
All:32
Single:23
Double:9
Rotors:6
Chiral:2
Rigid Segments:7
Chemical Properties
Molecular Weight:438.421
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:3.36
LogP (Chemaxon):4.48

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Descriptor Annotations

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