Chemical ID: 4830495

Cc1ccccc1NC2=NC(=O)C(=Cc3cccnc3)S2
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

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Descriptor Annotations

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