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Chemical ID: 4103950
Chemical ID:
4103950
Name [?]:
2-(p-tolylamino)-5-(4-pyridylmethylene)thiazol-4-one
SMILES [?]:
Cc1ccc(cc1)NC2=NC(=O)C(=Cc3ccncc3)S2
InChi [?]:
InChI=1/C16H13N3OS/c1-11-2-4-13(5-3-11)18-16-19-15(20)14(21-16)10-12-6-8-17-9-7-12/h2-10H,1H3,(H,18,19,20)
InChi Info:
AuxInfo=1/1/N:1,3,7,4,6,16,20,17,19,14,2,15,5,13,11,9,18,8,10,12,21/E:(2,3)(4,5)(6,7)(8,9)/rA:21nCCCCCCCNCNCOCCCCCNCCS/rB:s1;s2;d3;s4;d5;d2s6;s5;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: | 9.47662 |
Area: | 482.679 |
Solvation: | -2.59037 |
Coulombic: | -33.5321 |
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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