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Chemical ID: 5061171
Chemical ID:
5061171
Name [?]:
5-[(4-bromophenyl)methylene]-3-(p-tolyl)-2-thioxo-thiazolidin-4-one
SMILES [?]:
Cc1ccc(cc1)N2C(=O)C(=Cc3ccc(cc3)Br)SC2=S
InChi [?]:
InChI=1/C17H12BrNOS2/c1-11-2-8-14(9-3-11)19-16(20)15(22-17(19)21)10-12-4-6-13(18)7-5-12/h2-10H,1H3
InChi Info:
AuxInfo=1/0/N:1,3,7,14,18,15,17,4,6,12,2,13,16,5,11,9,21,19,8,10,22,20/E:(2,3)(4,5)(6,7)(8,9)/rA:22nCCCCCCCNCOCCCCCCCCBrSCS/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;w11;s12;s13;d14;s15;d16;d13s17;s16;s11;s8s20;d21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H12BrNOS2 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.4954 |
Area: | 523.732 |
Solvation: | -1.59795 |
Coulombic: | -20.8271 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 390.319 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.63 |
LogP (Chemaxon): | 5.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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