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Chemical ID: 4648868
Chemical ID:
4648868
Name [?]:
5-[(2-chloro-6-fluoro-phenyl)methylene]-3-cyclopentyl-2-phenylimino-thiazolidin-4-one
SMILES [?]:
c1ccc(cc1)N=C2N(C(=O)C(=Cc3c(cccc3Cl)F)S2)C4CCCC4
InChi [?]:
InChI=1/C21H18ClFN2OS/c22-17-11-6-12-18(23)16(17)13-19-20(26)25(15-9-4-5-10-15)21(27-19)24-14-7-2-1-3-8-14/h1-3,6-8,11-13,15H,4-5,9-10H2
InChi Info:
AuxInfo=1/0/N:1,2,6,25,26,17,3,5,24,27,18,16,13,4,23,14,19,15,12,10,8,20,21,7,9,11,22/E:(2,3)(4,5)(7,8)(9,10)/rA:27nCCCCCCNCNCOCCCCCCCCClFSCCCCC/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s19;s15;s8s12;s9;s23;s24;s25;s23s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H18ClFN2OS |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.153 |
Area: | 544.862 |
Solvation: | -2.46851 |
Coulombic: | -30.6053 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 2 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 400.898 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.28 |
LogP (Chemaxon): | 6.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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