Chemical ID: 7139970

CCOc1ccc(c(c1)OC)C=C2C(=O)N=C(S2)Nc3ccc(c(c3)C)C
Chemical ID:
7139970
Name [?]:
2-(3,4-dimethylphenyl)amino-5-[(4-ethoxy-2-methoxy-phenyl)methylene]thiazol-4-one
SMILES [?]:
CCOc1ccc(c(c1)OC)C=C2C(=O)N=C(S2)Nc3ccc(c(c3)C)C
InChi [?]:
InChI=1/C21H22N2O3S/c1-5-26-17-9-7-15(18(12-17)25-4)11-19-20(24)23-21(27-19)22-16-8-6-13(2)14(3)10-16/h6-12H,5H2,1-4H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,27,26,11,2,22,6,21,5,25,12,9,23,24,7,20,4,8,13,14,17,19,16,15,10,3,18/rA:27nCCOCCCCCCOCCCCONCSNCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;s10;s7;w12;s13;d14;s14;d16;s13s17;s17;s19;s20;d21;s22;d23;d20s24;s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H22N2O3S
All Atoms:49
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:11.3287
Area:607.466
Solvation:-3.85793
Coulombic:-44.1475
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:4.48
LogP (Chemaxon):4.98

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