Chemical ID: 4788107

Cc1ccc(cc1)Sc2ccc(cc2[N+](=O)[O-])C=C3C(=O)NC(=S)S3
Chemical ID:
4788107
Name [?]:
5-[[3-nitro-4-(p-tolylsulfanyl)phenyl]methylene]-2-thioxo-thiazolidin-4-one
SMILES [?]:
Cc1ccc(cc1)Sc2ccc(cc2[N+](=O)[O-])C=C3C(=O)NC(=S)S3
InChi [?]:
InChI=1/C17H12N2O3S3/c1-10-2-5-12(6-3-10)24-14-7-4-11(8-13(14)19(21)22)9-15-16(20)18-17(23)25-15/h2-9H,1H3,(H,18,20,23)
InChi Info:
AuxInfo=1/1/N:1,3,7,11,4,6,10,13,18,2,12,5,14,9,19,20,23,22,15,21,16,17,24,8,25/E:(2,3)(5,6)(21,22)/CRV:19.5/rA:25nCCCCCCCSCCCCCCN+OO-CCCONCSS/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s11;d12;d9s13;s14;d15;s15;s12;w18;s19;d20;s20;s22;d23;s19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H12N2O3S3
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:6.89287
Area:574.408
Solvation:-7.46734
Coulombic:-36.0293
Bond Count [?]
All:27
Single:17
Double:10
Rotors:4
Chiral:1
Rigid Segments:4
Chemical Properties
Molecular Weight:388.487
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:4.09
LogP (Chemaxon):5.49

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Descriptor Annotations

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