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Chemical ID: 6486687
Chemical ID:
6486687
Name [?]:
5-[[5-(4-nitrophenyl)-2-furyl]methylene]-2-phenylimino-thiazolidin-4-one
SMILES [?]:
c1ccc(cc1)N=C2NC(=O)C(=Cc3ccc(o3)c4ccc(cc4)[N+](=O)[O-])S2
InChi [?]:
InChI=1/C20H13N3O4S/c24-19-18(28-20(22-19)21-14-4-2-1-3-5-14)12-16-10-11-17(27-16)13-6-8-15(9-7-13)23(25)26/h1-12H,(H,21,22,24)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,20,24,21,23,15,16,13,19,4,22,14,17,12,10,8,7,9,25,11,26,27,18,28/E:(2,3)(4,5)(6,7)(8,9)(25,26)/CRV:23.5/rA:28nCCCCCCNCNCOCCCCCCOCCCCCCN+OO-S/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;s9;d10;s10;w12;s13;d14;s15;d16;s14s17;s17;s19;d20;s21;d22;d19s23;s22;d25;s25;s8s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H13N3O4S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.03893 |
Area: | 598.898 |
Solvation: | -8.93352 |
Coulombic: | -46.3406 |
Bond Count [?]
All: | 31 |
Single: | 19 |
Double: | 12 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 391.401 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.51 |
LogP (Chemaxon): | 4.7 |
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.
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