Chemical ID: 7141099

CCN(CC)c1ccc(cc1)N=C2NC(=O)C(=Cc3ccc(cc3)Br)S2
Chemical ID:
7141099
Name [?]:
5-[(4-bromophenyl)methylene]-2-(4-diethylaminophenyl)imino-thiazolidin-4-one
SMILES [?]:
CCN(CC)c1ccc(cc1)N=C2NC(=O)C(=Cc3ccc(cc3)Br)S2
InChi [?]:
InChI=1/C20H20BrN3OS/c1-3-24(4-2)17-11-9-16(10-12-17)22-20-23-19(25)18(26-20)13-14-5-7-15(21)8-6-14/h5-13H,3-4H2,1-2H3,(H,22,23,25)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,20,24,21,23,8,10,7,11,18,19,22,9,6,17,15,13,25,12,14,3,16,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:26nCCNCCCCCCCCNCNCOCCCCCCCCBrS/rB:s1;s2;s3;s4;s3;s6;d7;s8;d9;d6s10;s9;w12;s13;s14;d15;s15;w17;s18;s19;d20;s21;d22;d19s23;s22;s13s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H20BrN3OS
All Atoms:46
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:12.8848
Area:603.274
Solvation:-2.19707
Coulombic:-36.1853
Bond Count [?]
All:28
Single:19
Double:9
Rotors:5
Chiral:2
Rigid Segments:5
Chemical Properties
Molecular Weight:430.362
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:4.94
LogP (Chemaxon):6.09

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