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Chemical ID: 7140169
Chemical ID:
7140169
Name [?]:
5-[(3,4-dimethoxyphenyl)methylene]-2-(2-fluorophenyl)imino-thiazolidin-4-one
SMILES [?]:
COc1ccc(cc1OC)C=C2C(=O)NC(=Nc3ccccc3F)S2
InChi [?]:
InChI=1/C18H15FN2O3S/c1-23-14-8-7-11(9-15(14)24-2)10-16-17(22)21-18(25-16)20-13-6-4-3-5-12(13)19/h3-10H,1-2H3,(H,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,10,21,20,22,19,5,4,7,11,6,23,18,3,8,12,13,16,24,17,15,14,2,9,25/rA:25nCOCCCCCCOCCCCONCNCCCCCCFS/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;w11;s12;d13;s13;s15;w16;s17;s18;d19;s20;d21;d18s22;s23;s12s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15FN2O3S |
All Atoms: | 40 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.26251 |
Area: | 546.373 |
Solvation: | -6.39682 |
Coulombic: | -46.5202 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 358.388 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.82 |
LogP (Chemaxon): | 3.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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