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Chemical ID: 5354011
Chemical ID:
5354011
Name [?]:
5-[(2-chloro-5-nitro-phenyl)methylene]-2-(o-tolylimino)thiazolidin-4-one
SMILES [?]:
Cc1ccccc1N=C2NC(=O)C(=Cc3cc(ccc3Cl)[N+](=O)[O-])S2
InChi [?]:
InChI=1/C17H12ClN3O3S/c1-10-4-2-3-5-14(10)19-17-20-16(22)15(25-17)9-11-8-12(21(23)24)6-7-13(11)18/h2-9H,1H3,(H,19,20,22)
InChi Info:
AuxInfo=1/1/N:1,4,5,3,6,18,19,16,14,2,15,17,20,7,13,11,9,21,8,10,22,12,23,24,25/E:(23,24)/CRV:21.5/rA:25nCCCCCCCNCNCOCCCCCCCCClN+OO-S/rB:s1;s2;d3;s4;d5;d2s6;s7;w8;s9;s10;d11;s11;w13;s14;s15;d16;s17;d18;d15s19;s20;s17;d22;s22;s9s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H12ClN3O3S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.9545 |
Area: | 561.686 |
Solvation: | -7.08765 |
Coulombic: | -41.0346 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 2 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 373.814 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.71 |
LogP (Chemaxon): | 5.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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