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Chemical ID: 5801448
Chemical ID:
5801448
Name [?]:
3-(4-chlorophenyl)-5-[[5-(3-nitrophenyl)-2-furyl]methylene]thiazolidine-2,4-dione
SMILES [?]:
c1cc(cc(c1)[N+](=O)[O-])c2ccc(o2)C=C3C(=O)N(C(=O)S3)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C20H11ClN2O5S/c21-13-4-6-14(7-5-13)22-19(24)18(29-20(22)25)11-16-8-9-17(28-16)12-2-1-3-15(10-12)23(26)27/h1-11H
InChi Info:
AuxInfo=1/0/N:1,2,6,25,27,24,28,12,11,4,15,3,26,23,5,13,10,16,17,20,29,19,7,18,21,8,9,14,22/E:(4,5)(6,7)(26,27)/CRV:23.5/rA:29nCCCCCCN+OO-CCCCOCCCONCOSCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;d10;s11;d12;s10s13;s13;w15;s16;d17;s17;s19;d20;s16s20;s19;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H11ClN2O5S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.64118 |
Area: | 582.212 |
Solvation: | -8.91413 |
Coulombic: | -46.0602 |
Bond Count [?]
All: | 32 |
Single: | 20 |
Double: | 12 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 426.831 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.19 |
LogP (Chemaxon): | 4.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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