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Chemical ID: 4865767
Chemical ID:
4865767
Name [?]:
2-(2,4-dimethylphenyl)amino-5-(3-pyridylmethylene)thiazol-4-one
SMILES [?]:
Cc1ccc(c(c1)C)NC2=NC(=O)C(=Cc3cccnc3)S2
InChi [?]:
InChI=1/C17H15N3OS/c1-11-5-6-14(12(2)8-11)19-17-20-16(21)15(22-17)9-13-4-3-7-18-10-13/h3-10H,1-2H3,(H,19,20,21)
InChi Info:
AuxInfo=1/1/N:1,8,18,17,3,4,19,7,15,21,2,6,16,5,14,12,10,20,9,11,13,22/rA:22nCCCCCCCCNCNCOCCCCCCNCS/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s10s14;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H15N3OS |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0159 |
Area: | 501.854 |
Solvation: | -2.53048 |
Coulombic: | -33.6215 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 309.387 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.76 |
LogP (Chemaxon): | 3.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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