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Chemical ID: 7144161
Chemical ID:
7144161
Name [?]:
2-[[5-[3-(2-furyl)prop-2-enylidene]-4-oxo-thiazol-2-yl]-methyl-amino]benzoic acid
SMILES [?]:
CN(c1ccccc1C(=O)O)C2=NC(=O)C(=CC=Cc3ccco3)S2
InChi [?]:
InChI=1/C18H14N2O4S/c1-20(14-9-3-2-8-13(14)17(22)23)18-19-16(21)15(25-18)10-4-6-12-7-5-11-24-12/h2-11H,1H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,6,5,18,22,19,21,7,4,17,23,20,8,3,16,14,9,12,13,2,15,10,11,24,25/E:(22,23)/rA:25nCNCCCCCCCOOCNCOCCCCCCCCOS/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s9;s2;d12;s13;d14;s14;w16;s17;w18;s19;d20;s21;d22;s20s23;s12s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H14N2O4S |
All Atoms: | 39 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.3681 |
Area: | 566.56 |
Solvation: | -3.79594 |
Coulombic: | -58.9198 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 354.381 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.5 |
LogP (Chemaxon): | 3.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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