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Chemical ID: 5145116
Chemical ID:
5145116
Name [?]:
5-[(3-ethoxy-4-prop-2-ynoxy-phenyl)methylene]-2-(4-fluorophenyl)imino-thiazolidin-4-one
SMILES [?]:
CCOc1cc(ccc1OCC#C)C=C2C(=O)NC(=Nc3ccc(cc3)F)S2
InChi [?]:
InChI=1/C21H17FN2O3S/c1-3-11-27-17-10-5-14(12-18(17)26-4-2)13-19-20(25)24-21(28-19)23-16-8-6-15(22)7-9-16/h1,5-10,12-13H,4,11H2,2H3,(H,23,24,25)
InChi Info:
AuxInfo=1/1/N:13,1,12,2,7,23,25,22,26,8,11,5,14,6,24,21,9,4,15,16,19,27,20,18,17,3,10,28/E:(6,7)(8,9)/rA:28nCCOCCCCCCOCCCCCCONCNCCCCCCFS/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;t12;s6;w14;s15;d16;s16;s18;w19;s20;s21;d22;s23;d24;d21s25;s24;s15s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H17FN2O3S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.00798 |
Area: | 623.308 |
Solvation: | -6.57472 |
Coulombic: | -48.2282 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 396.436 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.51 |
LogP (Chemaxon): | 4.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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