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Chemical ID: 5540355
Chemical ID:
5540355
Name [?]:
methyl 4-[5-[(2-chloro-6-fluoro-phenyl)methylene]-3-ethyl-4-oxo-thiazolidin-2-ylidene]aminobenzoate
SMILES [?]:
CCN1C(=O)C(=Cc2c(cccc2Cl)F)SC1=Nc3ccc(cc3)C(=O)OC
InChi [?]:
InChI=1/C20H16ClFN2O3S/c1-3-24-18(25)17(11-14-15(21)5-4-6-16(14)22)28-20(24)23-13-9-7-12(8-10-13)19(26)27-2/h4-11H,3H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,28,2,11,12,10,21,23,20,24,7,22,19,8,13,9,6,4,25,17,14,15,18,3,5,26,27,16/E:(7,8)(9,10)/rA:28nCCNCOCCCCCCCCClFSCNCCCCCCCOOC/rB:s1;s2;s3;d4;s4;w6;s7;s8;d9;s10;d11;d8s12;s13;s9;s6;s3s16;w17;s18;s19;d20;s21;d22;d19s23;s22;d25;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H16ClFN2O3S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.1994 |
Area: | 590.013 |
Solvation: | -3.55089 |
Coulombic: | -48.6095 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 418.87 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.38 |
LogP (Chemaxon): | 5.15 |
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.
Chemical Mix | Source | External ID | Descriptor | Value |
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