Chemical ID: 4855011

COc1ccc(c(c1)OC)C=C2C(=O)N=C(S2)Nc3ccccc3Br
Chemical ID:
4855011
Name [?]:
2-(2-bromophenyl)amino-5-[(2,4-dimethoxyphenyl)methylene]thiazol-4-one
SMILES [?]:
COc1ccc(c(c1)OC)C=C2C(=O)N=C(S2)Nc3ccccc3Br
InChi [?]:
InChI=1/C18H15BrN2O3S/c1-23-12-8-7-11(15(10-12)24-2)9-16-17(22)21-18(25-16)20-14-6-4-3-5-13(14)19/h3-10H,1-2H3,(H,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,10,22,21,23,20,5,4,11,8,6,3,24,19,7,12,13,16,25,18,15,14,2,9,17/rA:25nCOCCCCCCOCCCCONCSNCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;w11;s12;d13;s13;d15;s12s16;s16;s18;s19;d20;s21;d22;d19s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H15BrN2O3S
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:10.4106
Area:565.094
Solvation:-3.71674
Coulombic:-44.6655
Bond Count [?]
All:27
Single:18
Double:9
Rotors:5
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:419.293
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:3.98
LogP (Chemaxon):4.49

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