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Chemical ID: 7141186
Chemical ID:
7141186
Name [?]:
5-[(3-nitrophenyl)methylene]-2-(p-tolylimino)thiazolidin-4-one
SMILES [?]:
Cc1ccc(cc1)N=C2NC(=O)C(=Cc3cccc(c3)[N+](=O)[O-])S2
InChi [?]:
InChI=1/C17H13N3O3S/c1-11-5-7-13(8-6-11)18-17-19-16(21)15(24-17)10-12-3-2-4-14(9-12)20(22)23/h2-10H,1H3,(H,18,19,21)
InChi Info:
AuxInfo=1/1/N:1,17,16,18,3,7,4,6,20,14,2,15,5,19,13,11,9,8,10,21,12,22,23,24/E:(5,6)(7,8)(22,23)/CRV:20.5/rA:24nCCCCCCCNCNCOCCCCCCCCN+OO-S/rB:s1;s2;d3;s4;d5;d2s6;s5;w8;s9;s10;d11;s11;w13;s14;s15;d16;s17;d18;d15s19;s19;d21;s21;s9s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13N3O3S |
All Atoms: | 37 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.902 |
Area: | 536.274 |
Solvation: | -7.50485 |
Coulombic: | -41.1108 |
Bond Count [?]
All: | 26 |
Single: | 16 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 2 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 339.37 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.3 |
LogP (Chemaxon): | 4.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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