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Chemical ID: 7139997
Chemical ID:
7139997
Name [?]:
5-benzylidene-2-(3-chloro-4-fluoro-phenyl)imino-thiazolidin-4-one
SMILES [?]:
c1ccc(cc1)C=C2C(=O)NC(=Nc3ccc(c(c3)Cl)F)S2
InChi [?]:
InChI=1/C16H10ClFN2OS/c17-12-9-11(6-7-13(12)18)19-16-20-15(21)14(22-16)8-10-4-2-1-3-5-10/h1-9H,(H,19,20,21)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,15,16,7,19,4,14,18,17,8,9,12,20,21,13,11,10,22/E:(2,3)(4,5)/rA:22nCCCCCCCCCONCNCCCCCCClFS/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;d9;s9;s11;w12;s13;s14;d15;s16;d17;d14s18;s18;s17;s8s12;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H10ClFN2OS |
All Atoms: | 32 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.85615 |
Area: | 505.037 |
Solvation: | -2.76977 |
Coulombic: | -33.462 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 2 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 332.781 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.88 |
LogP (Chemaxon): | 5.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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