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

C32H32FN7O5S2 — CID 118226914

About 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

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 (PubChem CID 118226914) has the molecular formula C32H32FN7O5S2 and a molecular weight of 677.78 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 118226914
• Molecular Formula: C32H32FN7O5S2
• Molecular Weight: 677.78 g/mol
• Exact Mass: 677.19
• IUPAC Name: 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
• SMILES: COCCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(F)c(-c3ccc(N/C(=N/Cc4ccccc4)NC#N)cc3)cc2s1
• InChI: InChI=1S/C32H32FN7O5S2/c1-45-13-14-47(43,44)29(30(42)35-18-28(41)38-22-11-12-22)31-40-26-16-25(33)24(15-27(26)46-31)21-7-9-23(10-8-21)39-32(37-19-34)36-17-20-5-3-2-4-6-20/h2-10,15-16,22,29H,11-14,17-18H2,1H3,(H,35,42)(H,38,41)(H2,36,37,39)
• InChIKey: HZQJPQSHHHDIDN-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 174.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	677.78
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COCCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(F)c(-c3ccc(N/C(=N/Cc4ccccc4)NC#N)cc3)cc2s1.

What is the InChIKey of 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?

The InChIKey is HZQJPQSHHHDIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN7O5S2/c1-45-13-14-47(43,44)29(30(42)35-18-28(41)38-22-11-12-22)31-40-26-16-25(33)24(15-27(26)46-31)21-7-9-23(10-8-21)39-32(37-19-34)36-17-20-5-3-2-4-6-20/h2-10,15-16,22,29H,11-14,17-18H2,1H3,(H,35,42)(H,38,41)(H2,36,37,39).

What are the key properties of 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?

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 has a molecular weight of 677.78 g/mol, XLogP of 3.64, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 118226914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).