Chemical ID: 4196234

c1cc(ccc1NC2=NC(=O)C(=Cc3ccc4c(c3)OCO4)S2)Br
Chemical ID:
4196234
Name [?]:
5-(benzo[1,3]dioxol-5-ylmethylene)-2-(4-bromophenyl)amino-thiazol-4-one
SMILES [?]:
c1cc(ccc1NC2=NC(=O)C(=Cc3ccc4c(c3)OCO4)S2)Br
InChi [?]:
InChI=1/C17H11BrN2O3S/c18-11-2-4-12(5-3-11)19-17-20-16(21)15(24-17)8-10-1-6-13-14(7-10)23-9-22-13/h1-8H,9H2,(H,19,20,21)
InChi Info:
AuxInfo=1/1/N:15,2,4,1,5,16,19,13,21,14,3,6,17,18,12,10,8,24,7,9,11,22,20,23/E:(2,3)(4,5)/rA:24nCCCCCCNCNCOCCCCCCCCOCOSBr/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s18;s20;s17s21;s8s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H11BrN2O3S
All Atoms:24
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:10.0422
Area:535.431
Solvation:-3.34358
Coulombic:-45.7616
Bond Count [?]
All:27
Single:18
Double:9
Rotors:3
Chiral:1
Rigid Segments:3
Chemical Properties
Molecular Weight:403.251
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:3.91
LogP (Chemaxon):4.68

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