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Chemical ID: 7140944
Chemical ID:
7140944
Name [?]:
2-(4-butylphenyl)imino-5-[(4-fluorophenyl)methylene]thiazolidin-4-one
SMILES [?]:
CCCCc1ccc(cc1)N=C2NC(=O)C(=Cc3ccc(cc3)F)S2
InChi [?]:
InChI=1/C20H19FN2OS/c1-2-3-4-14-7-11-17(12-8-14)22-20-23-19(24)18(25-20)13-15-5-9-16(21)10-6-15/h5-13H,2-4H2,1H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,2,3,4,19,23,6,10,20,22,7,9,17,5,18,21,8,16,14,12,24,11,13,15,25/E:(5,6)(7,8)(9,10)(11,12)/rA:25nCCCCCCCCCCNCNCOCCCCCCCCFS/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;w11;s12;s13;d14;s14;w16;s17;s18;d19;s20;d21;d18s22;s21;s12s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19FN2OS |
All Atoms: | 44 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5337 |
Area: | 570.229 |
Solvation: | -2.72202 |
Coulombic: | -34.5687 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 354.442 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.29 |
LogP (Chemaxon): | 6.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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