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Chemical ID: 7209880
Chemical ID:
7209880
Name [?]:
3-[5-[[5-(2,5-dichlorophenyl)-2-furyl]methylene]-4-oxo-thiazolidin-2-ylidene]aminobenzoate
SMILES [?]:
c1cc(cc(c1)N=C2NC(=O)C(=Cc3ccc(o3)c4cc(ccc4Cl)Cl)S2)C(=O)[O-]
InChi [?]:
InChI=1/C21H12Cl2N2O4S/c22-12-4-6-16(23)15(9-12)17-7-5-14(29-17)10-18-19(26)25-21(30-18)24-13-3-1-2-11(8-13)20(27)28/h1-10H,(H,27,28)(H,24,25,26)/p-1
InChi Info:
AuxInfo=1/1/N:1,2,6,22,15,23,16,4,20,13,3,21,5,14,19,24,17,12,10,28,8,26,25,7,9,11,29,30,18,27/E:(27,28)/rA:30nCCCCCCNCNCOCCCCCCOCCCCCCClClSCOO-/rB:s1;d2;s3;d4;d1s5;s5;w7;s8;s9;d10;s10;w12;s13;d14;s15;d16;s14s17;s17;s19;d20;s21;d22;d19s23;s24;s21;s8s12;s3;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H11Cl2N2O4S- |
All Atoms: | 41 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -28.4906 |
Area: | 659.047 |
Solvation: | -44.9667 |
Coulombic: | -36.9474 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 458.295 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.12 |
LogP (Chemaxon): | 5.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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