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Chemical ID: 7209864
Chemical ID:
7209864
Name [?]:
3-[5-[[5-(4-bromophenyl)-2-furyl]methylene]-4-oxo-thiazolidin-2-ylidene]aminobenzoate
SMILES [?]:
c1cc(cc(c1)N=C2NC(=O)C(=Cc3ccc(o3)c4ccc(cc4)Br)S2)C(=O)[O-]
InChi [?]:
InChI=1/C21H13BrN2O4S/c22-14-6-4-12(5-7-14)17-9-8-16(28-17)11-18-19(25)24-21(29-18)23-15-3-1-2-13(10-15)20(26)27/h1-11H,(H,26,27)(H,23,24,25)/p-1
InChi Info:
AuxInfo=1/1/N:1,2,6,20,24,21,23,15,16,4,13,19,3,22,5,14,17,12,10,27,8,25,7,9,11,28,29,18,26/E:(4,5)(6,7)(26,27)/rA:29nCCCCCCNCNCOCCCCCCOCCCCCCBrSCOO-/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;s8s12;s3;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H12BrN2O4S- |
All Atoms: | 41 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -28.7455 |
Area: | 635.365 |
Solvation: | -44.6296 |
Coulombic: | -37.2112 |
Bond Count [?]
All: | 32 |
Single: | 20 |
Double: | 12 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 468.301 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.68 |
LogP (Chemaxon): | 4.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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