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Chemical ID: 4801577
Chemical ID:
4801577
Name [?]:
2-(4-fluorophenyl)amino-5-[3-(2-furyl)prop-2-enylidene]thiazol-4-one
SMILES [?]:
c1cc(oc1)C=CC=C2C(=O)N=C(S2)Nc3ccc(cc3)F
InChi [?]:
InChI=1/C16H11FN2O2S/c17-11-6-8-12(9-7-11)18-16-19-15(20)14(22-16)5-1-3-13-4-2-10-21-13/h1-10H,(H,18,19,20)
InChi Info:
AuxInfo=1/1/N:7,1,6,2,8,18,20,17,21,5,19,16,3,9,10,13,22,15,12,11,4,14/E:(6,7)(8,9)/rA:22nCCCOCCCCCCONCSNCCCCCCF/rB:s1;d2;s3;d1s4;s3;w6;s7;w8;s9;d10;s10;d12;s9s13;s13;s15;s16;d17;s18;d19;d16s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H11FN2O2S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.3253 |
Area: | 502.958 |
Solvation: | -3.24865 |
Coulombic: | -40.375 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 314.335 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.49 |
LogP (Chemaxon): | 3.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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