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Chemical ID: 7139979
Chemical ID:
7139979
Name [?]:
5-benzylidene-2-(4-ethylphenyl)imino-thiazolidin-4-one
SMILES [?]:
CCc1ccc(cc1)N=C2NC(=O)C(=Cc3ccccc3)S2
InChi [?]:
InChI=1/C18H16N2OS/c1-2-13-8-10-15(11-9-13)19-18-20-17(21)16(22-18)12-14-6-4-3-5-7-14/h3-12H,2H2,1H3,(H,19,20,21)
InChi Info:
AuxInfo=1/1/N:1,2,19,18,20,17,21,4,8,5,7,15,3,16,6,14,12,10,9,11,13,22/E:(4,5)(6,7)(8,9)(10,11)/rA:22nCCCCCCCCNCNCOCCCCCCCCS/rB:s1;s2;s3;d4;s5;d6;d3s7;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: | 10.9429 |
Area: | 509.67 |
Solvation: | -1.79889 |
Coulombic: | -31.0383 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 2 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 308.399 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.99 |
LogP (Chemaxon): | 5.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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