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Chemical ID: 4830495
Chemical ID:
4830495
Name [?]:
2-(o-tolylamino)-5-(3-pyridylmethylene)thiazol-4-one
SMILES [?]:
Cc1ccccc1NC2=NC(=O)C(=Cc3cccnc3)S2
InChi [?]:
InChI=1/C16H13N3OS/c1-11-5-2-3-7-13(11)18-16-19-15(20)14(21-16)9-12-6-4-8-17-10-12/h2-10H,1H3,(H,18,19,20)
InChi Info:
AuxInfo=1/1/N:1,4,5,17,3,16,6,18,14,20,2,15,7,13,11,9,19,8,10,12,21/rA:21nCCCCCCCNCNCOCCCCCCNCS/rB:s1;s2;d3;s4;d5;d2s6;s7;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: | 9.47171 |
Area: | 479.05 |
Solvation: | -2.50454 |
Coulombic: | -33.872 |
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: | 2.33 |
LogP (Chemaxon): | 3.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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