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Chemical ID: 4637593
Chemical ID:
4637593
Name [?]:
2-(3,5-dimethylphenyl)imino-5-[[5-(4-nitrophenyl)-2-furyl]methylene]thiazolidin-4-one
SMILES [?]:
Cc1cc(cc(c1)N=C2NC(=O)C(=Cc3ccc(o3)c4ccc(cc4)[N+](=O)[O-])S2)C
InChi [?]:
InChI=1/C22H17N3O4S/c1-13-9-14(2)11-16(10-13)23-22-24-21(26)20(30-22)12-18-7-8-19(29-18)15-3-5-17(6-4-15)25(27)28/h3-12H,1-2H3,(H,23,24,26)
InChi Info:
AuxInfo=1/1/N:1,30,21,25,22,24,16,17,3,7,5,14,2,4,20,6,23,15,18,13,11,9,8,10,26,12,27,28,19,29/E:(1,2)(3,4)(5,6)(10,11)(13,14)(27,28)/CRV:25.5/rA:30nCCCCCCCNCNCOCCCCCCOCCCCCCN+OO-SC/rB:s1;s2;d3;s4;d5;d2s6;s6;w8;s9;s10;d11;s11;w13;s14;d15;s16;d17;s15s18;s18;s20;d21;s22;d23;d20s24;s23;d26;s26;s9s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H17N3O4S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.29393 |
Area: | 646.891 |
Solvation: | -8.87833 |
Coulombic: | -45.939 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 419.454 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.39 |
LogP (Chemaxon): | 5.64 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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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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