Chemical ID: 4295586

COc1cccc(c1)N2C(=O)C(=Cc3ccc(c(c3)OC)OC)SC2=S
Chemical ID:
4295586
Name [?]:
5-[(3,4-dimethoxyphenyl)methylene]-3-(3-methoxyphenyl)-2-thioxo-thiazolidin-4-one
SMILES [?]:
COc1cccc(c1)N2C(=O)C(=Cc3ccc(c(c3)OC)OC)SC2=S
InChi [?]:
InChI=1/C19H17NO4S2/c1-22-14-6-4-5-13(11-14)20-18(21)17(26-19(20)25)10-12-7-8-15(23-2)16(9-12)24-3/h4-11H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,23,21,5,6,4,15,16,19,13,8,14,7,3,17,18,12,10,25,9,11,2,22,20,26,24/rA:26nCOCCCCCCNCOCCCCCCCCOCOCSCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s18;s20;s17;s22;s12;s9s24;d25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H17NO4S2
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:8.16408
Area:580.142
Solvation:-6.33948
Coulombic:-39.8985
Bond Count [?]
All:28
Single:19
Double:9
Rotors:5
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:387.475
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:2.87
LogP (Chemaxon):3.73

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue