Chemical ID: 7141359

Cc1ccc(c(c1)N=C2NC(=O)C(=Cc3ccc4c(c3)OCO4)S2)C
Chemical ID:
7141359
Name [?]:
5-(benzo[1,3]dioxol-5-ylmethylene)-2-(2,5-dimethylphenyl)imino-thiazolidin-4-one
SMILES [?]:
Cc1ccc(c(c1)N=C2NC(=O)C(=Cc3ccc4c(c3)OCO4)S2)C
InChi [?]:
InChI=1/C19H16N2O3S/c1-11-3-4-12(2)14(7-11)20-19-21-18(22)17(25-19)9-13-5-6-15-16(8-13)24-10-23-15/h3-9H,10H2,1-2H3,(H,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,25,3,4,16,17,7,20,14,22,2,5,15,6,18,19,13,11,9,8,10,12,23,21,24/rA:25nCCCCCCCNCNCOCCCCCCCCOCOSC/rB:s1;s2;d3;s4;d5;d2s6;s6;w8;s9;s10;d11;s11;w13;s14;s15;d16;s17;d18;d15s19;s19;s21;s18s22;s9s13;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H16N2O3S
All Atoms:41
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:10.0665
Area:539.073
Solvation:-3.41028
Coulombic:-45.3511
Bond Count [?]
All:28
Single:19
Double:9
Rotors:2
Chiral:2
Rigid Segments:3
Chemical Properties
Molecular Weight:352.408
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:3.51
LogP (Chemaxon):4.97

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