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Chemical ID: 7136803
Chemical ID:
7136803
Name [?]:
2-(m-tolylamino)-5-(o-tolylmethylene)thiazol-4-one
SMILES [?]:
Cc1cccc(c1)NC2=NC(=O)C(=Cc3ccccc3C)S2
InChi [?]:
InChI=1/C18H16N2OS/c1-12-6-5-9-15(10-12)19-18-20-17(21)16(22-18)11-14-8-4-3-7-13(14)2/h3-11H,1-2H3,(H,19,20,21)
InChi Info:
AuxInfo=1/1/N:1,21,18,17,4,3,19,16,5,7,14,2,20,15,6,13,11,9,8,10,12,22/rA:22nCCCCCCCNCNCOCCCCCCCCCS/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s10;d11;s11;w13;s14;s15;d16;s17;d18;d15s19;s20;s9s13;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16N2OS |
All Atoms: | 38 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7293 |
Area: | 506.464 |
Solvation: | -1.9323 |
Coulombic: | -30.7159 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 308.399 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.23 |
LogP (Chemaxon): | 5.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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