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Chemical ID: 6465024
Chemical ID:
6465024
Name [?]:
4-[5-[[5-(3-fluorophenyl)-2-furyl]methylene]-3-methyl-4-oxo-thiazolidin-2-ylidene]aminobenzoic acid
SMILES [?]:
CN1C(=O)C(=Cc2ccc(o2)c3cccc(c3)F)SC1=Nc4ccc(cc4)C(=O)O
InChi [?]:
InChI=1/C22H15FN2O4S/c1-25-20(26)19(30-22(25)24-16-7-5-13(6-8-16)21(27)28)12-17-9-10-18(29-17)14-3-2-4-15(23)11-14/h2-12H,1H3,(H,27,28)
InChi Info:
AuxInfo=1/1/N:1,14,13,15,24,26,23,27,8,9,17,6,25,12,16,22,7,10,5,3,28,20,18,21,2,4,29,30,11,19/E:(5,6)(7,8)(27,28)/rA:30nCNCOCCCCCCOCCCCCCFSCNCCCCCCCOO/rB:s1;s2;d3;s3;w5;s6;d7;s8;d9;s7s10;s10;s12;d13;s14;d15;d12s16;s16;s5;s2s19;w20;s21;s22;d23;s24;d25;d22s26;s25;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H15FN2O4S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2409 |
Area: | 609.694 |
Solvation: | -5.00145 |
Coulombic: | -61.6297 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 422.43 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.66 |
LogP (Chemaxon): | 4.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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