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Chemical ID: 4285979
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
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Experimental Annotations
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Descriptor Annotations
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