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Chemical ID: 7141080
Chemical ID:
7141080
Name [?]:
5-[(4-bromophenyl)methylene]-2-(2,3-dimethylphenyl)imino-thiazolidin-4-one
SMILES [?]:
Cc1cccc(c1C)N=C2NC(=O)C(=Cc3ccc(cc3)Br)S2
InChi [?]:
InChI=1/C18H15BrN2OS/c1-11-4-3-5-15(12(11)2)20-18-21-17(22)16(23-18)10-13-6-8-14(19)9-7-13/h3-10H,1-2H3,(H,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,8,4,3,5,17,21,18,20,15,2,7,16,19,6,14,12,10,22,9,11,13,23/E:(6,7)(8,9)/rA:23nCCCCCCCCNCNCOCCCCCCCCBrS/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;w9;s10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s19;s10s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15BrN2OS |
All Atoms: | 38 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5121 |
Area: | 531.973 |
Solvation: | -1.78719 |
Coulombic: | -30.4053 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 2 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 387.295 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.55 |
LogP (Chemaxon): | 6.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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