Chemical ID: 6121706

CCOc1ccc(cc1)N=C2NC(=O)C(=Cc3ccc(c(c3)Br)OC)S2
Chemical ID:
6121706
Name [?]:
5-[(3-bromo-4-methoxy-phenyl)methylene]-2-(4-ethoxyphenyl)imino-thiazolidin-4-one
SMILES [?]:
CCOc1ccc(cc1)N=C2NC(=O)C(=Cc3ccc(c(c3)Br)OC)S2
InChi [?]:
InChI=1/C19H17BrN2O3S/c1-3-25-14-7-5-13(6-8-14)21-19-22-18(23)17(26-19)11-12-4-9-16(24-2)15(20)10-12/h4-11H,3H2,1-2H3,(H,21,22,23)
InChi Info:
AuxInfo=1/1/N:1,25,2,18,6,8,5,9,19,22,16,17,7,4,21,20,15,13,11,23,10,12,14,24,3,26/E:(5,6)(7,8)/rA:26nCCOCCCCCCNCNCOCCCCCCCCBrOCS/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;w10;s11;s12;d13;s13;w15;s16;s17;d18;s19;d20;d17s21;s21;s20;s24;s11s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H17BrN2O3S
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:10.41
Area:596.046
Solvation:-4.49116
Coulombic:-43.1552
Bond Count [?]
All:28
Single:19
Double:9
Rotors:5
Chiral:2
Rigid Segments:5
Chemical Properties
Molecular Weight:433.32
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:4.14
LogP (Chemaxon):4.98

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