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Chemical ID: 7139992
Chemical ID:
7139992
Name [?]:
5-benzylidene-2-(4-bromophenyl)imino-thiazolidin-4-one
SMILES [?]:
c1ccc(cc1)C=C2C(=O)NC(=Nc3ccc(cc3)Br)S2
InChi [?]:
InChI=1/C16H11BrN2OS/c17-12-6-8-13(9-7-12)18-16-19-15(20)14(21-16)10-11-4-2-1-3-5-11/h1-10H,(H,18,19,20)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,16,18,15,19,7,4,17,14,8,9,12,20,13,11,10,21/E:(2,3)(4,5)(6,7)(8,9)/rA:21nCCCCCCCCCONCNCCCCCCBrS/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;d9;s9;s11;w12;s13;s14;d15;s16;d17;d14s18;s17;s8s12;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H11BrN2OS |
All Atoms: | 32 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6084 |
Area: | 495.967 |
Solvation: | -1.79079 |
Coulombic: | -30.5808 |
Bond Count [?]
All: | 23 |
Single: | 14 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 2 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 359.241 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.89 |
LogP (Chemaxon): | 5.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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