Chemical ID: 5842838

CCC(C)Oc1ccc(cc1OC)C=C2C(=O)N(C(=O)S2)Cc3ccccc3F
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

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