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Chemical ID: 7139986
Chemical ID:
7139986
Name [?]:
5-benzylidene-2-(2,5-dimethylphenyl)imino-thiazolidin-4-one
SMILES [?]:
Cc1ccc(c(c1)N=C2NC(=O)C(=Cc3ccccc3)S2)C
InChi [?]:
InChI=1/C18H16N2OS/c1-12-8-9-13(2)15(10-12)19-18-20-17(21)16(22-18)11-14-6-4-3-5-7-14/h3-11H,1-2H3,(H,19,20,21)
InChi Info:
AuxInfo=1/1/N:1,22,18,17,19,16,20,3,4,7,14,2,5,15,6,13,11,9,8,10,12,21/E:(4,5)(6,7)/rA:22nCCCCCCCNCNCOCCCCCCCCSC/rB:s1;s2;d3;s4;d5;d2s6;s6;w8;s9;s10;d11;s11;w13;s14;s15;d16;s17;d18;d15s19;s9s13;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16N2OS |
All Atoms: | 38 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6905 |
Area: | 498.982 |
Solvation: | -1.78403 |
Coulombic: | -30.6504 |
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: | 3.75 |
LogP (Chemaxon): | 5.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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