Chemical ID: 4862336

CCOc1ccc(cc1OC)C=C2C(=O)N=C(S2)Nc3cccc(c3)Br
Chemical ID:
4862336
Name [?]:
2-(3-bromophenyl)amino-5-[(4-ethoxy-3-methoxy-phenyl)methylene]thiazol-4-one
SMILES [?]:
CCOc1ccc(cc1OC)C=C2C(=O)N=C(S2)Nc3cccc(c3)Br
InChi [?]:
InChI=1/C19H17BrN2O3S/c1-3-25-15-8-7-12(9-16(15)24-2)10-17-18(23)22-19(26-17)21-14-6-4-5-13(20)11-14/h4-11H,3H2,1-2H3,(H,21,22,23)
InChi Info:
AuxInfo=1/1/N:1,11,2,22,23,21,6,5,8,12,25,7,24,20,4,9,13,14,17,26,19,16,15,10,3,18/rA:26nCCOCCCCCCOCCCCONCSNCCCCCCBr/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;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H17BrN2O3S
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:9.69401
Area:596.188
Solvation:-5.21067
Coulombic:-43.5622
Bond Count [?]
All:28
Single:19
Double:9
Rotors:6
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:433.32
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:4.14
LogP (Chemaxon):4.83

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