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Chemical ID: 4638919
Chemical ID:
4638919
Name [?]:
4-chloro-3-[5-[[2-(4-fluorophenyl)imino-4-oxo-thiazolidin-5-ylidene]methyl]-2-furyl]-benzoic acid
SMILES [?]:
c1cc(ccc1N=C2NC(=O)C(=Cc3ccc(o3)c4cc(ccc4Cl)C(=O)O)S2)F
InChi [?]:
InChI=1/C21H12ClFN2O4S/c22-16-7-1-11(20(27)28)9-15(16)17-8-6-14(29-17)10-18-19(26)25-21(30-18)24-13-4-2-12(23)3-5-13/h1-10H,(H,27,28)(H,24,25,26)
InChi Info:
AuxInfo=1/1/N:22,2,4,1,5,15,23,16,20,13,21,3,6,14,19,24,17,12,10,26,8,25,30,7,9,11,27,28,18,29/E:(2,3)(4,5)(27,28)/rA:30nCCCCCCNCNCOCCCCCCOCCCCCCClCOOSF/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;s9;d10;s10;w12;s13;d14;s15;d16;s14s17;s17;s19;d20;s21;d22;d19s23;s24;s21;d26;s26;s8s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H12ClFN2O4S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6837 |
Area: | 628.566 |
Solvation: | -5.0305 |
Coulombic: | -65.2955 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 442.848 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 4.14 |
LogP (Chemaxon): | 4.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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