Chemical ID: 4543797

CCOC(=O)COc1ccc(cc1OC)C=C2C(=O)N(C(=S)S2)c3ccc(cc3C)C
Chemical ID:
4543797
Name [?]:
ethyl 2-[4-[[3-(2,4-dimethylphenyl)-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]-2-methoxy-phenoxy]acetate
SMILES [?]:
CCOC(=O)COc1ccc(cc1OC)C=C2C(=O)N(C(=S)S2)c3ccc(cc3C)C
InChi [?]:
InChI=1/C23H23NO5S2/c1-5-28-21(25)13-29-18-9-7-16(11-19(18)27-4)12-20-22(26)24(23(30)31-20)17-8-6-14(2)10-15(17)3/h6-12H,5,13H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,31,30,15,2,26,10,25,9,28,12,16,6,27,29,11,24,8,13,17,4,18,21,20,5,19,14,3,7,22,23/rA:31nCCOCOCOCCCCCCOCCCCONCSSCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s10;d11;d8s12;s13;s14;s11;w16;s17;d18;s18;s20;d21;s17s21;s20;s24;d25;s26;d27;d24s28;s29;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H23NO5S2
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:10.7954
Area:691.159
Solvation:-6.48356
Coulombic:-52.0048
Bond Count [?]
All:33
Single:23
Double:10
Rotors:8
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:457.564
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:3.74
LogP (Chemaxon):4.83

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Descriptor Annotations

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