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Chemical ID: 7140698
Chemical ID:
7140698
Name [?]:
2-(2-bromophenyl)imino-5-[[5-(4-nitrophenyl)-2-furyl]methylene]thiazolidin-4-one
SMILES [?]:
c1ccc(c(c1)N=C2NC(=O)C(=Cc3ccc(o3)c4ccc(cc4)[N+](=O)[O-])S2)Br
InChi [?]:
InChI=1/C20H12BrN3O4S/c21-15-3-1-2-4-16(15)22-20-23-19(25)18(29-20)11-14-9-10-17(28-14)12-5-7-13(8-6-12)24(26)27/h1-11H,(H,22,23,25)
InChi Info:
AuxInfo=1/1/N:2,1,3,6,20,24,21,23,15,16,13,19,22,14,4,5,17,12,10,8,29,7,9,25,11,26,27,18,28/E:(5,6)(7,8)(26,27)/CRV:24.5/rA:29nCCCCCCNCNCOCCCCCCOCCCCCCN+OO-SBr/rB:s1;d2;s3;d4;d1s5;s5;w7;s8;s9;d10;s10;w12;s13;d14;s15;d16;s14s17;s17;s19;d20;s21;d22;d19s23;s22;d25;s25;s8s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H12BrN3O4S |
All Atoms: | 41 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.53057 |
Area: | 623.511 |
Solvation: | -9.05721 |
Coulombic: | -46.1238 |
Bond Count [?]
All: | 32 |
Single: | 20 |
Double: | 12 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 470.297 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.31 |
LogP (Chemaxon): | 5.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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