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Chemical ID: 7144817
Chemical ID:
7144817
Name [?]:
4-[[3-[4-chloro-3-(trifluoromethyl)phenyl]-2,4-dioxo-thiazolidin-5-ylidene]methyl]benzaldehyde
SMILES [?]:
c1cc(ccc1C=C2C(=O)N(C(=O)S2)c3ccc(c(c3)C(F)(F)F)Cl)C=O
InChi [?]:
InChI=1/C18H9ClF3NO3S/c19-14-6-5-12(8-13(14)18(20,21)22)23-16(25)15(27-17(23)26)7-10-1-3-11(9-24)4-2-10/h1-9H
InChi Info:
AuxInfo=1/0/N:1,5,2,4,16,17,7,20,26,6,3,15,19,18,8,9,12,21,25,22,23,24,11,27,10,13,14/E:(1,2)(3,4)(20,21,22)/rA:27nCCCCCCCCCONCOSCCCCCCCFFFClCO/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;d9;s9;s11;d12;s8s12;s11;s15;d16;s17;d18;d15s19;s19;s21;s21;s21;s18;s3;d26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H9ClF3NO3S |
All Atoms: | 36 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.62201 |
Area: | 566.923 |
Solvation: | -4.55106 |
Coulombic: | -53.4676 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 411.783 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.39 |
LogP (Chemaxon): | 4.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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