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Chemical ID: 5842838
Chemical ID:
5842838
Name [?]:
3-[(2-fluorophenyl)methyl]-5-[(3-methoxy-4-sec-butoxy-phenyl)methylene]thiazolidine-2,4-dione
SMILES [?]:
CCC(C)Oc1ccc(cc1OC)C=C2C(=O)N(C(=O)S2)Cc3ccccc3F
InChi [?]:
InChI=1/C22H22FNO4S/c1-4-14(2)28-18-10-9-15(11-19(18)27-3)12-20-21(25)24(22(26)29-20)13-16-7-5-6-8-17(16)23/h5-12,14H,4,13H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,4,13,2,25,26,24,27,8,7,10,14,22,3,9,23,28,6,11,15,16,19,29,18,17,20,12,5,21/rA:29cCCCCOCCCCCCOCCCCONCOSCCCCCCCF/rB:s1;s2;s3;s3;s5;s6;d7;s8;d9;d6s10;s11;s12;s9;w14;s15;d16;s16;s18;d19;s15s19;s18;s22;s23;d24;s25;d26;d23s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22FNO4S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.67396 |
Area: | 612.336 |
Solvation: | -6.63443 |
Coulombic: | -46.9434 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 415.479 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.25 |
LogP (Chemaxon): | 4.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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