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Chemical ID: 7141191
Chemical ID:
7141191
Name [?]:
2-(4-methoxyphenyl)imino-5-[(3-nitrophenyl)methylene]thiazolidin-4-one
SMILES [?]:
COc1ccc(cc1)N=C2NC(=O)C(=Cc3cccc(c3)[N+](=O)[O-])S2
InChi [?]:
InChI=1/C17H13N3O4S/c1-24-14-7-5-12(6-8-14)18-17-19-16(21)15(25-17)10-11-3-2-4-13(9-11)20(22)23/h2-10H,1H3,(H,18,19,21)
InChi Info:
AuxInfo=1/1/N:1,18,17,19,5,7,4,8,21,15,16,6,20,3,14,12,10,9,11,22,13,23,24,2,25/E:(5,6)(7,8)(22,23)/CRV:20.5/rA:25nCOCCCCCCNCNCOCCCCCCCCN+OO-S/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s20;d22;s22;s10s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13N3O4S |
All Atoms: | 38 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.21484 |
Area: | 534.367 |
Solvation: | -9.14434 |
Coulombic: | -46.4864 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 355.369 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 2.78 |
LogP (Chemaxon): | 4.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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