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Chemical ID: 4866271
Chemical ID:
4866271
Name [?]:
2-(2,4-dimethylphenyl)amino-5-[(4-fluorophenyl)methylene]thiazol-4-one
SMILES [?]:
Cc1ccc(c(c1)C)NC2=NC(=O)C(=Cc3ccc(cc3)F)S2
InChi [?]:
InChI=1/C18H15FN2OS/c1-11-3-8-15(12(2)9-11)20-18-21-17(22)16(23-18)10-13-4-6-14(19)7-5-13/h3-10H,1-2H3,(H,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,8,3,17,21,18,20,4,7,15,2,6,16,19,5,14,12,10,22,9,11,13,23/E:(4,5)(6,7)/rA:23nCCCCCCCCNCNCOCCCCCCCCFS/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s19;s10s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15FN2OS |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0792 |
Area: | 511.31 |
Solvation: | -2.70359 |
Coulombic: | -33.8799 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 326.389 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.18 |
LogP (Chemaxon): | 5.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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