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Chemical ID: 4179989
Chemical ID:
4179989
Name [?]:
5-benzylidene-2-(4-nitrophenyl)aminoimino-thiazolidin-4-one
SMILES [?]:
c1ccc(cc1)C=C2C(=O)NC(=NNc3ccc(cc3)[N+](=O)[O-])S2
InChi [?]:
InChI=1/C16H12N4O3S/c21-15-14(10-11-4-2-1-3-5-11)24-16(17-15)19-18-12-6-8-13(9-7-12)20(22)23/h1-10,18H,(H,17,19,21)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,16,20,17,19,7,4,15,18,8,9,12,11,14,13,21,10,22,23,24/E:(2,3)(4,5)(6,7)(8,9)(22,23)/CRV:20.5/rA:24nCCCCCCCCCONCNNCCCCCCN+OO-S/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;d9;s9;s11;w12;s13;s14;s15;d16;s17;d18;d15s19;s18;d21;s21;s8s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H12N4O3S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.5048 |
Area: | 550.568 |
Solvation: | -8.25941 |
Coulombic: | -44.3522 |
Bond Count [?]
All: | 26 |
Single: | 16 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 340.358 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 3.83 |
LogP (Chemaxon): | 3.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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