Chemical ID: 4864925

CCOc1ccc(cc1OC)C=C2C(=O)N=C(S2)Nc3cccc(c3C)C
Chemical ID:
4864925
Name [?]:
2-(2,3-dimethylphenyl)amino-5-[(4-ethoxy-3-methoxy-phenyl)methylene]thiazol-4-one
SMILES [?]:
CCOc1ccc(cc1OC)C=C2C(=O)N=C(S2)Nc3cccc(c3C)C
InChi [?]:
InChI=1/C21H22N2O3S/c1-5-26-17-10-9-15(11-18(17)25-4)12-19-20(24)23-21(27-19)22-16-8-6-7-13(2)14(16)3/h6-12H,5H2,1-4H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,27,26,11,2,22,23,21,6,5,8,12,24,25,7,20,4,9,13,14,17,19,16,15,10,3,18/rA:27nCCOCCCCCCOCCCCONCSNCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s7;w12;s13;d14;s14;d16;s13s17;s17;s19;s20;d21;s22;d23;d20s24;s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H22N2O3S
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:9.80048
Area:603.023
Solvation:-5.27509
Coulombic:-43.5028
Bond Count [?]
All:29
Single:20
Double:9
Rotors:6
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:382.477
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:4.0
LogP (Chemaxon):4.98

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