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Chemical ID: 4788117
Chemical ID:
4788117
Name [?]:
5-[[3-nitro-4-(2-pyridylsulfanyl)phenyl]methylene]-2-thioxo-thiazolidin-4-one
SMILES [?]:
c1ccnc(c1)Sc2ccc(cc2[N+](=O)[O-])C=C3C(=O)NC(=S)S3
InChi [?]:
InChI=1/C15H9N3O3S3/c19-14-12(24-15(22)17-14)8-9-4-5-11(10(7-9)18(20)21)23-13-3-1-2-6-16-13/h1-8H,(H,17,19,22)
InChi Info:
AuxInfo=1/1/N:1,2,6,10,9,3,12,17,11,13,8,18,5,19,22,4,21,14,20,15,16,23,7,24/E:(20,21)/CRV:18.5/rA:24nCCCNCCSCCCCCCN+OO-CCCONCSS/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;d9;s10;d11;d8s12;s13;d14;s14;s11;w17;s18;d19;s19;s21;d22;s18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H9N3O3S3 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.41319 |
Area: | 543.363 |
Solvation: | -7.17088 |
Coulombic: | -40.3114 |
Bond Count [?]
All: | 26 |
Single: | 16 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 375.448 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.49 |
LogP (Chemaxon): | 4.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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