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Chemical ID: 7140232
Chemical ID:
7140232
Name [?]:
2-(3-chloro-4-fluoro-phenyl)imino-5-[(4-ethoxy-3-methoxy-phenyl)methylene]thiazolidin-4-one
SMILES [?]:
CCOc1ccc(cc1OC)C=C2C(=O)NC(=Nc3ccc(c(c3)Cl)F)S2
InChi [?]:
InChI=1/C19H16ClFN2O3S/c1-3-26-15-7-4-11(8-16(15)25-2)9-17-18(24)23-19(27-17)22-12-5-6-14(21)13(20)10-12/h4-10H,3H2,1-2H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,11,2,6,20,21,5,8,12,24,7,19,23,22,4,9,13,14,17,25,26,18,16,15,10,3,27/rA:27nCCOCCCCCCOCCCCONCNCCCCCCClFS/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s7;w12;s13;d14;s14;s16;w17;s18;s19;d20;s21;d22;d19s23;s23;s22;s13s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16ClFN2O3S |
All Atoms: | 43 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.82959 |
Area: | 605.871 |
Solvation: | -6.31718 |
Coulombic: | -45.8689 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 406.859 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.86 |
LogP (Chemaxon): | 4.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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