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Chemical ID: 5827278
Chemical ID:
5827278
Name [?]:
2-[3-[[3-(4-fluorophenyl)-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
SMILES [?]:
c1cc(cc(c1)OCC(=O)O)C=C2C(=O)N(C(=S)S2)c3ccc(cc3)F
InChi [?]:
InChI=1/C18H12FNO4S2/c19-12-4-6-13(7-5-12)20-17(23)15(26-18(20)25)9-11-2-1-3-14(8-11)24-10-16(21)22/h1-9H,10H2,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,2,6,22,24,21,25,4,12,8,3,23,20,5,13,9,14,17,26,16,10,11,15,7,18,19/E:(4,5)(6,7)(21,22)/rA:26nCCCCCCOCCOOCCCONCSSCCCCCCF/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;d9;s9;s3;w12;s13;d14;s14;s16;d17;s13s17;s16;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H12FNO4S2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.22807 |
Area: | 574.792 |
Solvation: | -5.14173 |
Coulombic: | -56.5983 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 389.423 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.85 |
LogP (Chemaxon): | 3.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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