Chemical ID: 5619447

COc1ccc(cc1)C=C2C(=O)N=C(S2)c3ccccc3
Chemical ID:
5619447
Name [?]:
5-[(4-methoxyphenyl)methylene]-2-phenyl-thiazol-4-one
SMILES [?]:
COc1ccc(cc1)C=C2C(=O)N=C(S2)c3ccccc3
InChi [?]:
InChI=1/C17H13NO2S/c1-20-14-9-7-12(8-10-14)11-15-16(19)18-17(21-15)13-5-3-2-4-6-13/h2-11H,1H3
InChi Info:
AuxInfo=1/0/N:1,19,18,20,17,21,5,7,4,8,9,6,16,3,10,11,14,13,12,2,15/E:(3,4)(5,6)(7,8)(9,10)/rA:21nCOCCCCCCCCCONCSCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;d11;s11;d13;s10s14;s14;s16;d17;s18;d19;d16s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H13NO2S
All Atoms:21
Heavy Atoms:21
Chiral Atoms:0
ZAP Information [?]
Total:9.20216
Area:485.171
Solvation:-2.92711
Coulombic:-26.6759
Bond Count [?]
All:23
Single:14
Double:9
Rotors:3
Chiral:1
Rigid Segments:4
Chemical Properties
Molecular Weight:295.357
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:3.59
LogP (Chemaxon):3.55

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Descriptor Annotations

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