Chemical ID: 4878442

COc1ccc(c(c1)C=C2C(=O)N=C(S2)Nc3cccc(c3)O)OC
Chemical ID:
4878442
Name [?]:
5-[(2,5-dimethoxyphenyl)methylene]-2-(3-hydroxyphenyl)amino-thiazol-4-one
SMILES [?]:
COc1ccc(c(c1)C=C2C(=O)N=C(S2)Nc3cccc(c3)O)OC
InChi [?]:
InChI=1/C18H16N2O4S/c1-23-14-6-7-15(24-2)11(8-14)9-16-17(22)20-18(25-16)19-12-4-3-5-13(21)10-12/h3-10,21H,1-2H3,(H,19,20,22)
InChi Info:
AuxInfo=1/1/N:1,25,19,18,20,4,5,8,9,22,7,17,21,3,6,10,11,14,16,13,23,12,2,24,15/rA:25nCOCCCCCCCCCONCSNCCCCCCOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;w9;s10;d11;s11;d13;s10s14;s14;s16;s17;d18;s19;d20;d17s21;s21;s6;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H16N2O4S
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:8.4403
Area:554.576
Solvation:-5.42411
Coulombic:-58.6056
Bond Count [?]
All:27
Single:18
Double:9
Rotors:5
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:356.397
H-Bond Donors:2
H-Bond Acceptors:6
XLogP:2.78
LogP (Chemaxon):3.41

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