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Chemical ID: 5445837
Chemical ID:
5445837
Name [?]:
2-cyclohexylamino-5-[[4-(difluoromethoxy)phenyl]methylene]thiazol-4-one
SMILES [?]:
c1cc(ccc1C=C2C(=O)N=C(S2)NC3CCCCC3)OC(F)F
InChi [?]:
InChI=1/C17H18F2N2O2S/c18-16(19)23-13-8-6-11(7-9-13)10-14-15(22)21-17(24-14)20-12-4-2-1-3-5-12/h6-10,12,16H,1-5H2,(H,20,21,22)
InChi Info:
AuxInfo=1/1/N:18,17,19,16,20,1,5,2,4,7,6,15,3,8,9,22,12,23,24,14,11,10,21,13/E:(2,3)(4,5)(6,7)(8,9)(18,19)/rA:24nCCCCCCCCCONCSNCCCCCCOCFF/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;d9;s9;d11;s8s12;s12;s14;s15;s16;s17;s18;s15s19;s3;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H18F2N2O2S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.75775 |
Area: | 528.431 |
Solvation: | -3.45302 |
Coulombic: | -49.8699 |
Bond Count [?]
All: | 26 |
Single: | 20 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 352.4 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.25 |
LogP (Chemaxon): | 4.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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