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Chemical ID: 4867957
Chemical ID:
4867957
Name [?]:
5-[(2,3-dimethoxyphenyl)methylene]-2-(4-fluorophenyl)amino-thiazol-4-one
SMILES [?]:
COc1cccc(c1OC)C=C2C(=O)N=C(S2)Nc3ccc(cc3)F
InChi [?]:
InChI=1/C18H15FN2O3S/c1-23-14-5-3-4-11(16(14)24-2)10-15-17(22)21-18(25-15)20-13-8-6-12(19)7-9-13/h3-10H,1-2H3,(H,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,10,5,6,4,21,23,20,24,11,7,22,19,3,12,8,13,16,25,18,15,14,2,9,17/E:(6,7)(8,9)/rA:25nCOCCCCCCOCCCCONCSNCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;w11;s12;d13;s13;d15;s12s16;s16;s18;s19;d20;s21;d22;d19s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15FN2O3S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.31302 |
Area: | 541.541 |
Solvation: | -5.2255 |
Coulombic: | -47.7322 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 358.388 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.08 |
LogP (Chemaxon): | 3.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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