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Chemical ID: 5296491
Chemical ID:
5296491
Name [?]:
5-[(3-fluorophenyl)methylene]-2-(o-tolylamino)thiazol-4-one
SMILES [?]:
Cc1ccccc1NC2=NC(=O)C(=Cc3cccc(c3)F)S2
InChi [?]:
InChI=1/C17H13FN2OS/c1-11-5-2-3-8-14(11)19-17-20-16(21)15(22-17)10-12-6-4-7-13(18)9-12/h2-10H,1H3,(H,19,20,21)
InChi Info:
AuxInfo=1/1/N:1,4,5,17,3,16,18,6,20,14,2,15,19,7,13,11,9,21,8,10,12,22/rA:22nCCCCCCCNCNCOCCCCCCCCFS/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s10;d11;s11;w13;s14;s15;d16;s17;d18;d15s19;s19;s9s13;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13FN2OS |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.56063 |
Area: | 488.179 |
Solvation: | -2.64386 |
Coulombic: | -34.1452 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 312.362 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.74 |
LogP (Chemaxon): | 4.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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