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Chemical ID: 4347912
Chemical ID:
4347912
Name [?]:
2-(2,3-dimethylphenyl)amino-5-[(4-fluorophenyl)methylene]thiazol-4-one
SMILES [?]:
Cc1cccc(c1C)NC2=NC(=O)C(=Cc3ccc(cc3)F)S2
InChi [?]:
InChI=1/C18H15FN2OS/c1-11-4-3-5-15(12(11)2)20-18-21-17(22)16(23-18)10-13-6-8-14(19)9-7-13/h3-10H,1-2H3,(H,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,8,4,3,5,17,21,18,20,15,2,7,16,19,6,14,12,10,22,9,11,13,23/E:(6,7)(8,9)/rA:23nCCCCCCCCNCNCOCCCCCCCCFS/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;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: | 10.0282 |
Area: | 509.059 |
Solvation: | -2.69824 |
Coulombic: | -33.9013 |
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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