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Chemical ID: 5145109
Chemical ID:
5145109
Name [?]:
2-(4-fluorophenyl)imino-5-[(3-methoxy-4-prop-2-ynoxy-phenyl)methylene]thiazolidin-4-one
SMILES [?]:
COc1cc(ccc1OCC#C)C=C2C(=O)NC(=Nc3ccc(cc3)F)S2
InChi [?]:
InChI=1/C20H15FN2O3S/c1-3-10-26-16-9-4-13(11-17(16)25-2)12-18-19(24)23-20(27-18)22-15-7-5-14(21)6-8-15/h1,4-9,11-12H,10H2,2H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:12,1,11,6,22,24,21,25,7,10,4,13,5,23,20,8,3,14,15,18,26,19,17,16,2,9,27/E:(5,6)(7,8)/rA:27nCOCCCCCCOCCCCCCONCNCCCCCCFS/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;t11;s5;w13;s14;d15;s15;s17;w18;s19;s20;d21;s22;d23;d20s24;s23;s14s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H15FN2O3S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.24033 |
Area: | 596.304 |
Solvation: | -6.66728 |
Coulombic: | -47.9677 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 382.409 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.08 |
LogP (Chemaxon): | 4.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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