COC(=O)CCN(C1=CC=CC=N1)C(=O)C2=CC3=C(C=C2)SC(=N3)CNC4=CC=C(C=C4)C#N
Name: methyl 3-[[2-[(4-cyanoanilino)methyl]-1,3-benzothiazole-5-carbonyl]-pyridin-2-ylamino]propanoate
SMILES: COC(=O)CCN(C1=CC=CC=N1)C(=O)C2=CC3=C(C=C2)SC(=N3)CNC4=CC=C(C=C4)C#N

Molecular Processing

Molecular formula
C25H21N5O3S
Molecular weight
471.54
Exact mass
471.1365
XLogP
4.38
TPSA
108.21
H-bond donors
1
H-bond acceptors
8
Rotatable bonds
8
Heavy atoms
34
Rings
4
Aromatic rings
4
Saturated rings
0
Aliphatic rings
0
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
9
Covalent units
1
Fraction Csp3
0.16
Molar refractivity
130.65

Supplementary Information

InChIKey: JWAZAEKBPGIMAE-UHFFFAOYSA-N
Synonyme
SCHEMBL6779015JWAZAEKBPGIMAE-UHFFFAOYSA-N2-[n-(4-cyanophenyl)-aminomethyl]benzothiazol-5-yl-carboxylic acid-n-(2-pyridyl)-n-(2-methoxycarbonylethyl)-amide2-[N-(4-cyanophenyl)aminomethyl]benzothiazol-5-yl-carboxylic acid-N-(2-pyridyl)-N-(2-methoxycarbonylethyl)amide
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