N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(1-oxo-2H-isoquinolin-6-yl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide

C24H21FN4O5S2 — CID 144885611

About N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(1-oxo-2H-isoquinolin-6-yl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide

N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(1-oxo-2H-isoquinolin-6-yl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide (PubChem CID 144885611) has the molecular formula C24H21FN4O5S2 and a molecular weight of 528.59 g/mol. Its IUPAC name is N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(1-oxo-2H-isoquinolin-6-yl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide.

Molecular Properties

• Compound Name: N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(1-oxo-2H-isoquinolin-6-yl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide
• PubChem CID: 144885611
• Molecular Formula: C24H21FN4O5S2
• Molecular Weight: 528.59 g/mol
• Exact Mass: 528.09
• IUPAC Name: N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(1-oxo-2H-isoquinolin-6-yl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide
• SMILES: CS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(F)c(-c3ccc4c(=O)[nH]ccc4c3)cc2s1
• InChI: InChI=1S/C24H21FN4O5S2/c1-36(33,34)21(23(32)27-11-20(30)28-14-3-4-14)24-29-18-10-17(25)16(9-19(18)35-24)12-2-5-15-13(8-12)6-7-26-22(15)31/h2,5-10,14,21H,3-4,11H2,1H3,(H,26,31)(H,27,32)(H,28,30)
• InChIKey: WNUNHRDCXJKOEI-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 138.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.59
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(1-oxo-2H-isoquinolin-6-yl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide?

The IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(1-oxo-2H-isoquinolin-6-yl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide (CID 144885611) is N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(1-oxo-2H-isoquinolin-6-yl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide.

What is the SMILES notation for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(1-oxo-2H-isoquinolin-6-yl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide?

The canonical SMILES for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(1-oxo-2H-isoquinolin-6-yl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide is CS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(F)c(-c3ccc4c(=O)[nH]ccc4c3)cc2s1.

What is the InChIKey of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(1-oxo-2H-isoquinolin-6-yl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide?

The InChIKey is WNUNHRDCXJKOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O5S2/c1-36(33,34)21(23(32)27-11-20(30)28-14-3-4-14)24-29-18-10-17(25)16(9-19(18)35-24)12-2-5-15-13(8-12)6-7-26-22(15)31/h2,5-10,14,21H,3-4,11H2,1H3,(H,26,31)(H,27,32)(H,28,30).

What are the key properties of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(1-oxo-2H-isoquinolin-6-yl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide?

N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(1-oxo-2H-isoquinolin-6-yl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide has a molecular weight of 528.59 g/mol, XLogP of 2.42, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(1-oxo-2H-isoquinolin-6-yl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide is sourced from PubChem (CID 144885611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).