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Chemical ID: 6616805
Chemical ID:
6616805
Name [?]:
3-(4-chlorophenyl)-5-[[5-(4-chlorophenyl)-2-furyl]methylene]thiazolidine-2,4-dione
SMILES [?]:
c1cc(ccc1c2ccc(o2)C=C3C(=O)N(C(=O)S3)c4ccc(cc4)Cl)Cl
InChi [?]:
InChI=1/C20H11Cl2NO3S/c21-13-3-1-12(2-4-13)17-10-9-16(26-17)11-18-19(24)23(20(25)27-18)15-7-5-14(22)6-8-15/h1-11H
InChi Info:
AuxInfo=1/0/N:1,5,2,4,22,24,21,25,9,8,12,6,3,23,20,10,7,13,14,17,27,26,16,15,18,11,19/E:(1,2)(3,4)(5,6)(7,8)/rA:27nCCCCCCCCCCOCCCONCOSCCCCCCClCl/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;d9;s7s10;s10;w12;s13;d14;s14;s16;d17;s13s17;s16;s20;d21;s22;d23;d20s24;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H11Cl2NO3S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.339 |
Area: | 596.498 |
Solvation: | -3.57348 |
Coulombic: | -35.6726 |
Bond Count [?]
All: | 30 |
Single: | 19 |
Double: | 11 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 416.278 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.04 |
LogP (Chemaxon): | 5.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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