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Chemical ID: 5273895
Chemical ID:
5273895
Name [?]:
2-[2-(trifluoromethyl)phenyl]imino-5-[(3,4,5-trimethoxyphenyl)methylene]thiazolidin-4-one
SMILES [?]:
COc1cc(cc(c1OC)OC)C=C2C(=O)NC(=Nc3ccccc3C(F)(F)F)S2
InChi [?]:
InChI=1/C20H17F3N2O4S/c1-27-14-8-11(9-15(28-2)17(14)29-3)10-16-18(26)25-19(30-16)24-13-7-5-4-6-12(13)20(21,22)23/h4-10H,1-3H3,(H,24,25,26)
InChi Info:
AuxInfo=1/1/N:1,12,10,23,22,24,21,4,6,13,5,25,20,3,7,14,8,15,18,26,27,28,29,19,17,16,2,11,9,30/E:(1,2)(8,9)(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;s25;s26;s26;s26;s14s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17F3N2O4S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.88366 |
Area: | 603.454 |
Solvation: | -7.20271 |
Coulombic: | -68.3529 |
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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