Chemical ID: 4788117

c1ccnc(c1)Sc2ccc(cc2[N+](=O)[O-])C=C3C(=O)NC(=S)S3
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

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