Chemical ID: 4544701

COc1cc(ccc1OCc2ccccc2C#N)C=C3C(=O)N(C(=O)S3)c4ccccc4
Chemical ID:
4544701
Name [?]:
2-[[4-[(2,4-dioxo-3-phenyl-thiazolidin-5-ylidene)methyl]-2-methoxy-phenoxy]methyl]benzonitrile
SMILES [?]:
COc1cc(ccc1OCc2ccccc2C#N)C=C3C(=O)N(C(=O)S3)c4ccccc4
InChi [?]:
InChI=1/C25H18N2O4S/c1-30-22-13-17(11-12-21(22)31-16-19-8-6-5-7-18(19)15-26)14-23-24(28)27(25(29)32-23)20-9-3-2-4-10-20/h2-14H,16H2,1H3
InChi Info:
AuxInfo=1/0/N:1,30,29,31,14,13,15,12,28,32,6,7,4,19,17,10,5,16,11,27,8,3,20,21,24,18,23,22,25,2,9,26/E:(3,4)(9,10)/rA:32nCOCCCCCCOCCCCCCCCNCCCONCOSCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s16;t17;s5;w19;s20;d21;s21;s23;d24;s20s24;s23;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H18N2O4S
All Atoms:32
Heavy Atoms:32
Chiral Atoms:0
ZAP Information [?]
Total:10.9133
Area:673.467
Solvation:-5.92334
Coulombic:-47.8274
Bond Count [?]
All:35
Single:22
Double:12
Rotors:6
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:442.487
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:4.14
LogP (Chemaxon):4.84

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