CCOC(=O)CCN(C(=O)c1ccc2sc(CN(C)c3ccc(C#N)cc3)nc2c1)c1ccccc1
Name: ethyl 3-(N-[2-[(4-cyano-N-methylanilino)methyl]-1,3-benzothiazole-5-carbonyl]anilino)propanoate
SMILES: CCOC(=O)CCN(C(=O)c1ccc2sc(CN(C)c3ccc(C#N)cc3)nc2c1)c1ccccc1

Molecular Processing

Molecular formula
C28H26N4O3S
Molecular weight
498.61
Exact mass
498.1726
XLogP
5.4
TPSA
86.53
H-bond donors
0
H-bond acceptors
7
Rotatable bonds
9
Heavy atoms
36
Rings
4
Aromatic rings
4
Saturated rings
0
Aliphatic rings
0
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
8
Covalent units
1
Fraction Csp3
0.214
Molar refractivity
142.25

Supplementary Information

InChIKey: WUVOXJGDADSBJV-UHFFFAOYSA-N
Synonyme
SCHEMBL6780500WUVOXJGDADSBJV-UHFFFAOYSA-N2-[N-(4-cyanophenyl)-N-me-thylaminomethyl]benzothiazol-5-yl-carboxylic acid-N-phenyl-N-(2-ethoxycarbonylethyl)amide2-[N-(4-Cyanophenyl)-N-methyl-aminomethyl]-benzothiazol-5-yl-carboxylic acid-N-phenyl-N-(2-ethoxycarbonylethyl)-amide2-[n-(4-cyanophenyl)-n-methylaminomethyl]benzothiazol-5-yl-carboxylic acid-n-phenyl-n-(2-ethoxycarbonylethyl)amide
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