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Chemical ID: 7139983
Chemical ID:
7139983
Name [?]:
5-benzylidene-2-(2,3-dimethylphenyl)imino-thiazolidin-4-one
SMILES [?]:
Cc1cccc(c1C)N=C2NC(=O)C(=Cc3ccccc3)S2
InChi [?]:
InChI=1/C18H16N2OS/c1-12-7-6-10-15(13(12)2)19-18-20-17(21)16(22-18)11-14-8-4-3-5-9-14/h3-11H,1-2H3,(H,19,20,21)
InChi Info:
AuxInfo=1/1/N:1,8,19,18,20,4,3,17,21,5,15,2,7,16,6,14,12,10,9,11,13,22/E:(4,5)(8,9)/rA:22nCCCCCCCCNCNCOCCCCCCCCS/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;w9;s10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s10s14;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16N2OS |
All Atoms: | 38 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8355 |
Area: | 504.641 |
Solvation: | -1.78051 |
Coulombic: | -30.6714 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 2 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 308.399 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.76 |
LogP (Chemaxon): | 5.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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