Chemical ID: 4642186

CCc1ccc(cc1)N=C2NC(=O)C(=Cc3ccc4c(c3)OCO4)S2
Chemical ID:
4642186
Name [?]:
5-(benzo[1,3]dioxol-5-ylmethylene)-2-(4-ethylphenyl)imino-thiazolidin-4-one
SMILES [?]:
CCc1ccc(cc1)N=C2NC(=O)C(=Cc3ccc4c(c3)OCO4)S2
InChi [?]:
InChI=1/C19H16N2O3S/c1-2-12-3-6-14(7-4-12)20-19-21-18(22)17(25-19)10-13-5-8-15-16(9-13)24-11-23-15/h3-10H,2,11H2,1H3,(H,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,2,4,8,17,5,7,18,21,15,23,3,16,6,19,20,14,12,10,9,11,13,24,22,25/E:(3,4)(6,7)/rA:25nCCCCCCCCNCNCOCCCCCCCCOCOS/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s20;s22;s19s23;s10s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H16N2O3S
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:10.507
Area:553.416
Solvation:-3.3284
Coulombic:-45.7204
Bond Count [?]
All:28
Single:19
Double:9
Rotors:3
Chiral:2
Rigid Segments:4
Chemical Properties
Molecular Weight:352.408
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:3.75
LogP (Chemaxon):4.9

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