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Chemical ID: 5630462
Chemical ID:
5630462
Name [?]:
2-(2-chlorophenyl)imino-5-[(4-hydroxy-3-nitro-phenyl)methylene]thiazolidin-4-one
SMILES [?]:
c1ccc(c(c1)N=C2NC(=O)C(=Cc3ccc(c(c3)[N+](=O)[O-])O)S2)Cl
InChi [?]:
InChI=1/C16H10ClN3O4S/c17-10-3-1-2-4-11(10)18-16-19-15(22)14(25-16)8-9-5-6-13(21)12(7-9)20(23)24/h1-8,21H,(H,18,19,22)
InChi Info:
AuxInfo=1/1/N:2,1,3,6,15,16,19,13,14,4,5,18,17,12,10,8,25,7,9,20,23,11,21,22,24/E:(23,24)/CRV:20.5/rA:25nCCCCCCNCNCOCCCCCCCCN+OO-OSCl/rB:s1;d2;s3;d4;d1s5;s5;w7;s8;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s18;d20;s20;s17;s8s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H10ClN3O4S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.38339 |
Area: | 557.938 |
Solvation: | -9.56506 |
Coulombic: | -55.3221 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 2 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 375.787 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 3.72 |
LogP (Chemaxon): | 4.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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