Chemical ID: 7132099

COc1cccc(c1OC)C=C2C(=O)N(C(=O)S2)c3cccc(c3)O
Chemical ID:
7132099
Name [?]:
5-[(2,3-dimethoxyphenyl)methylene]-3-(3-hydroxyphenyl)-thiazolidine-2,4-dione
SMILES [?]:
COc1cccc(c1OC)C=C2C(=O)N(C(=O)S2)c3cccc(c3)O
InChi [?]:
InChI=1/C18H15NO5S/c1-23-14-8-3-5-11(16(14)24-2)9-15-17(21)19(18(22)25-15)12-6-4-7-13(20)10-12/h3-10,20H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,5,21,6,20,22,4,11,24,7,19,23,3,12,8,13,16,15,25,14,17,2,9,18/rA:25nCOCCCCCCOCCCCONCOSCCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;w11;s12;d13;s13;s15;d16;s12s16;s15;s19;d20;s21;d22;d19s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H15NO5S
All Atoms:40
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:7.71464
Area:544.266
Solvation:-5.89202
Coulombic:-58.567
Bond Count [?]
All:27
Single:18
Double:9
Rotors:4
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:357.381
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:2.3
LogP (Chemaxon):2.96

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