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Chemical ID: 6844881
Chemical ID:
6844881
Name [?]:
4-[5-[(2-fluorophenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]benzoate
SMILES [?]:
c1ccc(c(c1)C=C2C(=O)N(C(=S)S2)c3ccc(cc3)C(=O)[O-])F
InChi [?]:
InChI=1/C17H10FNO3S2/c18-13-4-2-1-3-11(13)9-14-15(20)19(17(23)24-14)12-7-5-10(6-8-12)16(21)22/h1-9H,(H,21,22)/p-1
InChi Info:
AuxInfo=1/1/N:1,2,6,3,17,19,16,20,7,18,5,15,4,8,9,21,12,24,11,10,22,23,13,14/E:(5,6)(7,8)(21,22)/rA:24nCCCCCCCCCONCSSCCCCCCCOO-F/rB:s1;d2;s3;d4;d1s5;s5;w7;s8;d9;s9;s11;d12;s8s12;s11;s15;d16;s17;d18;d15s19;s18;d21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H9FNO3S2- |
All Atoms: | 33 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -30.8971 |
Area: | 527.119 |
Solvation: | -44.0751 |
Coulombic: | -24.3707 |
Bond Count [?]
All: | 26 |
Single: | 16 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 358.389 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.69 |
LogP (Chemaxon): | 4.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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