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Chemical ID: 5558257
Chemical ID:
5558257
Name [?]:
5-[(3-bromo-5-chloro-4-methoxy-phenyl)methylene]-2-(4-fluorophenyl)imino-thiazolidin-4-one
SMILES [?]:
COc1c(cc(cc1Br)C=C2C(=O)NC(=Nc3ccc(cc3)F)S2)Cl
InChi [?]:
InChI=1/C17H11BrClFN2O2S/c1-24-15-12(18)6-9(7-13(15)19)8-14-16(23)22-17(25-14)21-11-4-2-10(20)3-5-11/h2-8H,1H3,(H,21,22,23)
InChi Info:
AuxInfo=1/1/N:1,19,21,18,22,7,5,10,6,20,17,8,4,11,3,12,15,9,25,23,16,14,13,2,24/E:(2,3)(4,5)/rA:25nCOCCCCCCBrCCCONCNCCCCCCFSCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s6;w10;s11;d12;s12;s14;w15;s16;s17;d18;s19;d20;d17s21;s20;s11s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H11BrClFN2O2S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1242 |
Area: | 562.966 |
Solvation: | -3.94998 |
Coulombic: | -40.102 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 2 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 441.703 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.59 |
LogP (Chemaxon): | 5.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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