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Chemical ID: 4302182
Chemical ID:
4302182
Name [?]:
3-(2,3-dimethylphenyl)-5-[(2-nitrophenyl)methylene]-2-thioxo-thiazolidin-4-one
SMILES [?]:
Cc1cccc(c1C)N2C(=O)C(=Cc3ccccc3[N+](=O)[O-])SC2=S
InChi [?]:
InChI=1/C18H14N2O3S2/c1-11-6-5-9-14(12(11)2)19-17(21)16(25-18(19)24)10-13-7-3-4-8-15(13)20(22)23/h3-10H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,8,16,17,4,3,15,18,5,13,2,7,14,6,19,12,10,24,9,20,11,21,22,25,23/E:(22,23)/CRV:20.5/rA:25nCCCCCCCCNCOCCCCCCCCN+OO-SCS/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s19;d20;s20;s12;s9s23;d24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H14N2O3S2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.53877 |
Area: | 541.626 |
Solvation: | -6.00187 |
Coulombic: | -33.1046 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 370.447 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.82 |
LogP (Chemaxon): | 5.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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