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

C27H26FN7O5S2 — CID 138374771

About 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

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 (PubChem CID 138374771) has the molecular formula C27H26FN7O5S2 and a molecular weight of 611.68 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 138374771
• Molecular Formula: C27H26FN7O5S2
• Molecular Weight: 611.68 g/mol
• Exact Mass: 611.14
• IUPAC Name: 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
• SMILES: [C-]#[N+]c1cnn(-c2ccc(-c3cc4sc(C(C(=O)NCC(=O)NC5CC5)S(=O)(=O)CCOC)nc4cc3F)cc2)c1N
• InChI: InChI=1S/C27H26FN7O5S2/c1-30-21-13-32-35(25(21)29)17-7-3-15(4-8-17)18-11-22-20(12-19(18)28)34-27(41-22)24(42(38,39)10-9-40-2)26(37)31-14-23(36)33-16-5-6-16/h3-4,7-8,11-13,16,24H,5-6,9-10,14,29H2,2H3,(H,31,37)(H,33,36)
• InChIKey: AQODMBAMVOEBDL-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 162.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.68
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is [C-]#[N+]c1cnn(-c2ccc(-c3cc4sc(C(C(=O)NCC(=O)NC5CC5)S(=O)(=O)CCOC)nc4cc3F)cc2)c1N.

What is the InChIKey of 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?

The InChIKey is AQODMBAMVOEBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN7O5S2/c1-30-21-13-32-35(25(21)29)17-7-3-15(4-8-17)18-11-22-20(12-19(18)28)34-27(41-22)24(42(38,39)10-9-40-2)26(37)31-14-23(36)33-16-5-6-16/h3-4,7-8,11-13,16,24H,5-6,9-10,14,29H2,2H3,(H,31,37)(H,33,36).

What are the key properties of 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?

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 has a molecular weight of 611.68 g/mol, XLogP of 2.92, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 138374771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).