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Chemical ID: 6452765
Chemical ID:
6452765
Name [?]:
5-[[5-(2-nitrophenyl)-2-furyl]methylene]-3-(o-tolyl)-2-(o-tolylimino)thiazolidin-4-one
SMILES [?]:
Cc1ccccc1N=C2N(C(=O)C(=Cc3ccc(o3)c4ccccc4[N+](=O)[O-])S2)c5ccccc5C
InChi [?]:
InChI=1/C28H21N3O4S/c1-18-9-3-6-12-22(18)29-28-30(23-13-7-4-10-19(23)2)27(32)26(36-28)17-20-15-16-25(35-20)21-11-5-8-14-24(21)31(33)34/h3-17H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,36,4,33,22,5,32,23,3,34,21,6,31,24,16,17,14,2,35,15,20,7,30,25,18,13,11,9,8,10,26,12,27,28,19,29/E:(33,34)/CRV:31.5/rA:36nCCCCCCCNCNCOCCCCCCOCCCCCCN+OO-SCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;w8;s9;s10;d11;s11;w13;s14;d15;s16;d17;s15s18;s18;s20;d21;s22;d23;d20s24;s25;d26;s26;s9s13;s10;s30;d31;s32;d33;d30s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H21N3O4S |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.11923 |
Area: | 623.594 |
Solvation: | -9.47063 |
Coulombic: | -39.458 |
Bond Count [?]
All: | 40 |
Single: | 25 |
Double: | 15 |
Rotors: | 5 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 495.55 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 5.67 |
LogP (Chemaxon): | 7.56 |
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
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