2-[5-[4-(azetidine-1-carbonyl)phenyl]-6-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylsulfonylacetamide

C25H25FN4O5S2 — CID 137394637

About 2-[5-[4-(azetidine-1-carbonyl)phenyl]-6-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylsulfonylacetamide

2-[5-[4-(azetidine-1-carbonyl)phenyl]-6-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylsulfonylacetamide (PubChem CID 137394637) has the molecular formula C25H25FN4O5S2 and a molecular weight of 544.63 g/mol. Its IUPAC name is 2-[5-[4-(azetidine-1-carbonyl)phenyl]-6-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylsulfonylacetamide.

Molecular Properties

• Compound Name: 2-[5-[4-(azetidine-1-carbonyl)phenyl]-6-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylsulfonylacetamide
• PubChem CID: 137394637
• Molecular Formula: C25H25FN4O5S2
• Molecular Weight: 544.63 g/mol
• Exact Mass: 544.13
• IUPAC Name: 2-[5-[4-(azetidine-1-carbonyl)phenyl]-6-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylsulfonylacetamide
• SMILES: CS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(-c3ccc(C(=O)N4CCC4)cc3)c(F)cc2s1
• InChI: InChI=1S/C25H25FN4O5S2/c1-37(34,35)22(23(32)27-13-21(31)28-16-7-8-16)24-29-19-11-17(18(26)12-20(19)36-24)14-3-5-15(6-4-14)25(33)30-9-2-10-30/h3-6,11-12,16,22H,2,7-10,13H2,1H3,(H,27,32)(H,28,31)
• InChIKey: TZDWJWZGYSBMLL-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 125.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.63
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(azetidine-1-carbonyl)phenyl]-6-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylsulfonylacetamide?

The IUPAC name of 2-[5-[4-(azetidine-1-carbonyl)phenyl]-6-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylsulfonylacetamide (CID 137394637) is 2-[5-[4-(azetidine-1-carbonyl)phenyl]-6-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylsulfonylacetamide.

What is the SMILES notation for 2-[5-[4-(azetidine-1-carbonyl)phenyl]-6-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylsulfonylacetamide?

The canonical SMILES for 2-[5-[4-(azetidine-1-carbonyl)phenyl]-6-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylsulfonylacetamide is CS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(-c3ccc(C(=O)N4CCC4)cc3)c(F)cc2s1.

What is the InChIKey of 2-[5-[4-(azetidine-1-carbonyl)phenyl]-6-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylsulfonylacetamide?

The InChIKey is TZDWJWZGYSBMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O5S2/c1-37(34,35)22(23(32)27-13-21(31)28-16-7-8-16)24-29-19-11-17(18(26)12-20(19)36-24)14-3-5-15(6-4-14)25(33)30-9-2-10-30/h3-6,11-12,16,22H,2,7-10,13H2,1H3,(H,27,32)(H,28,31).

What are the key properties of 2-[5-[4-(azetidine-1-carbonyl)phenyl]-6-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylsulfonylacetamide?

2-[5-[4-(azetidine-1-carbonyl)phenyl]-6-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylsulfonylacetamide has a molecular weight of 544.63 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-(azetidine-1-carbonyl)phenyl]-6-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylsulfonylacetamide is sourced from PubChem (CID 137394637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).