2-[6-[4-[benzyl-(N'-cyanocarbamimidoyl)amino]phenyl]-5-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)acetamide

C32H32FN7O5S2 — CID 118226916

IUPAC2-[6-[4-[benzyl-(N'-cyanocarbamimidoyl)amino]phenyl]-5-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)acetamide
SMILESCOCCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(F)c(-c3ccc(N(Cc4ccccc4)/C(N)=N/C#N)cc3)cc2s1
InChIInChI=1S/C32H32FN7O5S2/c1-45-13-14-47(43,44)29(30(42)36-17-28(41)38-22-9-10-22)31-39-26-16-25(33)24(15-27(26)46-31)21-7-11-23(12-8-21)40(32(35)37-19-34)18-20-5-3-2-4-6-20/h2-8,11-12,15-16,22,29H,9-10,13-14,17-18H2,1H3,(H2,35,37)(H,36,42)(H,38,41)
InChIKeyWBSKVGOKPBGIIS-UHFFFAOYSA-N
MW677.78 g/mol
LogP3.40
Rot. Bonds13

About 2-[6-[4-[benzyl-(N'-cyanocarbamimidoyl)amino]phenyl]-5-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)acetamide

2-[6-[4-[benzyl-(N'-cyanocarbamimidoyl)amino]phenyl]-5-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)acetamide (PubChem CID 118226916) has the molecular formula C32H32FN7O5S2 and a molecular weight of 677.78 g/mol. Its IUPAC name is 2-[6-[4-[benzyl-(N'-cyanocarbamimidoyl)amino]phenyl]-5-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)acetamide.

Molecular Properties

Compound Name2-[6-[4-[benzyl-(N'-cyanocarbamimidoyl)amino]phenyl]-5-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)acetamide
PubChem CID118226916
Molecular FormulaC32H32FN7O5S2
Molecular Weight677.78 g/mol
Exact Mass677.19
IUPAC Name2-[6-[4-[benzyl-(N'-cyanocarbamimidoyl)amino]phenyl]-5-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)acetamide
SMILESCOCCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(F)c(-c3ccc(N(Cc4ccccc4)/C(N)=N/C#N)cc3)cc2s1
InChIInChI=1S/C32H32FN7O5S2/c1-45-13-14-47(43,44)29(30(42)36-17-28(41)38-22-9-10-22)31-39-26-16-25(33)24(15-27(26)46-31)21-7-11-23(12-8-21)40(32(35)37-19-34)18-20-5-3-2-4-6-20/h2-8,11-12,15-16,22,29H,9-10,13-14,17-18H2,1H3,(H2,35,37)(H,36,42)(H,38,41)
InChIKeyWBSKVGOKPBGIIS-UHFFFAOYSA-N
XLogP3.40
TPSA179.87 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.78
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[6-[4-[(N'-benzyl-N-cyanocarbamimidoyl)amino]phenyl]-5-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)acetamide
CID 118226914
benzyl 6-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 137394752
N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(2-methylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide
CID 122681961
benzyl N-[3-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate
CID 122682370
pyridin-2-ylmethyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate
CID 137374950
N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(2-cyclopropylpyrimidin-5-yl)-5-fluoro-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide
CID 137375017
N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[4-(5-oxo-1,2,4-oxadiazolidin-3-yl)phenyl]-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide
CID 138374701
2-[6-[4-(5-amino-4-isocyanopyrazol-1-yl)phenyl]-5-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)acetamide
CID 138374771
N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[3-fluoro-4-(N-hydrazinylidenecarbamimidoyl)phenyl]-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide
CID 144885747
methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-(3,3,3-trifluoropropylsulfonyl)ethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]-N-methylcarbamate
CID 122681605
N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-(4-fluorophenyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide
CID 137374952
N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-fluoro-5-(2-pyrazol-1-ylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide
CID 122682345

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[benzyl-(N'-cyanocarbamimidoyl)amino]phenyl]-5-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)acetamide?
The IUPAC name of 2-[6-[4-[benzyl-(N'-cyanocarbamimidoyl)amino]phenyl]-5-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)acetamide (CID 118226916) is 2-[6-[4-[benzyl-(N'-cyanocarbamimidoyl)amino]phenyl]-5-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)acetamide.
What is the SMILES notation for 2-[6-[4-[benzyl-(N'-cyanocarbamimidoyl)amino]phenyl]-5-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)acetamide?
The canonical SMILES for 2-[6-[4-[benzyl-(N'-cyanocarbamimidoyl)amino]phenyl]-5-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)acetamide is COCCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(F)c(-c3ccc(N(Cc4ccccc4)/C(N)=N/C#N)cc3)cc2s1.
What is the InChIKey of 2-[6-[4-[benzyl-(N'-cyanocarbamimidoyl)amino]phenyl]-5-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)acetamide?
The InChIKey is WBSKVGOKPBGIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN7O5S2/c1-45-13-14-47(43,44)29(30(42)36-17-28(41)38-22-9-10-22)31-39-26-16-25(33)24(15-27(26)46-31)21-7-11-23(12-8-21)40(32(35)37-19-34)18-20-5-3-2-4-6-20/h2-8,11-12,15-16,22,29H,9-10,13-14,17-18H2,1H3,(H2,35,37)(H,36,42)(H,38,41).
What are the key properties of 2-[6-[4-[benzyl-(N'-cyanocarbamimidoyl)amino]phenyl]-5-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)acetamide?
2-[6-[4-[benzyl-(N'-cyanocarbamimidoyl)amino]phenyl]-5-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)acetamide has a molecular weight of 677.78 g/mol, XLogP of 3.40, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[benzyl-(N'-cyanocarbamimidoyl)amino]phenyl]-5-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)acetamide is sourced from PubChem (CID 118226916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).