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Chemical ID: 4836788
Chemical ID:
4836788
Name [?]:
2-(m-tolylamino)-5-(3-pyridylmethylene)thiazol-4-one
SMILES [?]:
Cc1cccc(c1)NC2=NC(=O)C(=Cc3cccnc3)S2
InChi [?]:
InChI=1/C16H13N3OS/c1-11-4-2-6-13(8-11)18-16-19-15(20)14(21-16)9-12-5-3-7-17-10-12/h2-10H,1H3,(H,18,19,20)
InChi Info:
AuxInfo=1/1/N:1,4,17,3,16,5,18,7,14,20,2,15,6,13,11,9,19,8,10,12,21/rA:21nCCCCCCCNCNCOCCCCCCNCS/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s10;d11;s11;w13;s14;s15;d16;s17;d18;d15s19;s9s13;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H13N3OS |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.57851 |
Area: | 484.273 |
Solvation: | -2.52833 |
Coulombic: | -33.7169 |
Bond Count [?]
All: | 23 |
Single: | 14 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 295.36 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.54 |
LogP (Chemaxon): | 3.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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