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Chemical ID: 6606620
Chemical ID:
6606620
Name [?]:
5-[(4-bromophenyl)methylene]-3-butyl-2-phenylimino-thiazolidin-4-one
SMILES [?]:
CCCCN1C(=O)C(=Cc2ccc(cc2)Br)SC1=Nc3ccccc3
InChi [?]:
InChI=1/C20H19BrN2OS/c1-2-3-13-23-19(24)18(14-15-9-11-16(21)12-10-15)25-20(23)22-17-7-5-4-6-8-17/h4-12,14H,2-3,13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,23,22,24,21,25,11,15,12,14,4,9,10,13,20,8,6,18,16,19,5,7,17/E:(5,6)(7,8)(9,10)(11,12)/rA:25nCCCCNCOCCCCCCCCBrSCNCCCCCC/rB:s1;s2;s3;s4;s5;d6;s6;w8;s9;s10;d11;s12;d13;d10s14;s13;s8;s5s17;w18;s19;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19BrN2OS |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1277 |
Area: | 554.453 |
Solvation: | -1.73364 |
Coulombic: | -27.6329 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 415.348 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.38 |
LogP (Chemaxon): | 6.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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