Chemical ID: 5139581

COc1cccc(c1OC)C=C2C(=O)NC(=Nc3ccccc3F)S2
Chemical ID:
5139581
Name [?]:
5-[(2,3-dimethoxyphenyl)methylene]-2-(2-fluorophenyl)imino-thiazolidin-4-one
SMILES [?]:
COc1cccc(c1OC)C=C2C(=O)NC(=Nc3ccccc3F)S2
InChi [?]:
InChI=1/C18H15FN2O3S/c1-23-14-9-5-6-11(16(14)24-2)10-15-17(22)21-18(25-15)20-13-8-4-3-7-12(13)19/h3-10H,1-2H3,(H,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,10,21,20,5,6,22,19,4,11,7,23,18,3,12,8,13,16,24,17,15,14,2,9,25/rA:25nCOCCCCCCOCCCCONCNCCCCCCFS/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;w11;s12;d13;s13;s15;w16;s17;s18;d19;s20;d21;d18s22;s23;s12s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H15FN2O3S
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:8.0986
Area:541.37
Solvation:-5.43564
Coulombic:-47.792
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

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