Chemical ID: 4285979

CCc1nnc(s1)N=C2N(C(=O)C(=Cc3ccc(cc3)Br)S2)CC=C
Chemical ID:
4285979
Name [?]:
3-allyl-5-[(4-bromophenyl)methylene]-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)imino]thiazolidin-4-one
SMILES [?]:
CCc1nnc(s1)N=C2N(C(=O)C(=Cc3ccc(cc3)Br)S2)CC=C
InChi [?]:
InChI=1/C17H15BrN4OS2/c1-3-9-22-15(23)13(10-11-5-7-12(18)8-6-11)24-17(22)19-16-21-20-14(4-2)25-16/h3,5-8,10H,1,4,9H2,2H3
InChi Info:
AuxInfo=1/0/N:25,1,24,2,16,20,17,19,23,14,15,18,13,3,11,6,9,21,8,4,5,10,12,22,7/E:(5,6)(7,8)/rA:25nCCCNNCSNCNCOCCCCCCCCBrSCCC/rB:s1;s2;d3;s4;d5;s3s6;s6;w8;s9;s10;d11;s11;w13;s14;s15;d16;s17;d18;d15s19;s18;s9s13;s10;s23;d24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H15BrN4OS2
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:12.362
Area:569.894
Solvation:-1.88532
Coulombic:-32.1147
Bond Count [?]
All:27
Single:18
Double:9
Rotors:5
Chiral:2
Rigid Segments:5
Chemical Properties
Molecular Weight:435.363
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:4.41
LogP (Chemaxon):4.96

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