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Chemical ID: 5800051
Chemical ID:
5800051
Name [?]:
3-allyl-5-[(4-bromophenyl)methylene]-2-phenylimino-thiazolidin-4-one
SMILES [?]:
C=CCN1C(=O)C(=Cc2ccc(cc2)Br)SC1=Nc3ccccc3
InChi [?]:
InChI=1/C19H15BrN2OS/c1-2-12-22-18(23)17(13-14-8-10-15(20)11-9-14)24-19(22)21-16-6-4-3-5-7-16/h2-11,13H,1,12H2
InChi Info:
AuxInfo=1/0/N:1,2,22,21,23,20,24,10,14,11,13,3,8,9,12,19,7,5,17,15,18,4,6,16/E:(4,5)(6,7)(8,9)(10,11)/rA:24nCCCNCOCCCCCCCCBrSCNCCCCCC/rB:d1;s2;s3;s4;d5;s5;w7;s8;s9;d10;s11;d12;d9s13;s12;s7;s4s16;w17;s18;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H15BrN2OS |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.4436 |
Area: | 531.624 |
Solvation: | -1.84698 |
Coulombic: | -28.4039 |
Bond Count [?]
All: | 26 |
Single: | 16 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 399.305 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.65 |
LogP (Chemaxon): | 6.13 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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