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Chemical ID: 7143780
Chemical ID:
7143780
Name [?]:
5-[5-[(5-bromo-2-furyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]-2-hydroxy-benzoic acid
SMILES [?]:
c1cc(c(cc1N2C(=O)C(=Cc3ccc(o3)Br)SC2=S)C(=O)O)O
InChi [?]:
InChI=1/C15H8BrNO5S2/c16-12-4-2-8(22-12)6-11-13(19)17(15(23)24-11)7-1-3-10(18)9(5-7)14(20)21/h1-6,18H,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,13,2,14,5,11,6,12,4,3,10,15,8,21,19,17,7,24,9,22,23,16,20,18/E:(20,21)/rA:24nCCCCCCNCOCCCCCCOBrSCSCOOO/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s8;w10;s11;d12;s13;d14;s12s15;s15;s10;s7s18;d19;s4;d21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H8BrNO5S2 |
All Atoms: | 32 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.60497 |
Area: | 539.9 |
Solvation: | -4.89253 |
Coulombic: | -65.9628 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 426.264 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 3.31 |
LogP (Chemaxon): | 3.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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