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Chemical ID: 4788107
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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