2-[6-(6-cyano-3-pyridinyl)-5-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylsulfonylacetamide

C21H18FN5O4S2 — CID 137374964

About 2-[6-(6-cyano-3-pyridinyl)-5-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylsulfonylacetamide

2-[6-(6-cyano-3-pyridinyl)-5-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylsulfonylacetamide (PubChem CID 137374964) has the molecular formula C21H18FN5O4S2 and a molecular weight of 487.54 g/mol. Its IUPAC name is 2-[6-(6-cyano-3-pyridinyl)-5-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylsulfonylacetamide.

Molecular Properties

• Compound Name: 2-[6-(6-cyano-3-pyridinyl)-5-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylsulfonylacetamide
• PubChem CID: 137374964
• Molecular Formula: C21H18FN5O4S2
• Molecular Weight: 487.54 g/mol
• Exact Mass: 487.08
• IUPAC Name: 2-[6-(6-cyano-3-pyridinyl)-5-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylsulfonylacetamide
• SMILES: CS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(F)c(-c3ccc(C#N)nc3)cc2s1
• InChI: InChI=1S/C21H18FN5O4S2/c1-33(30,31)19(20(29)25-10-18(28)26-12-4-5-12)21-27-16-7-15(22)14(6-17(16)32-21)11-2-3-13(8-23)24-9-11/h2-3,6-7,9,12,19H,4-5,10H2,1H3,(H,25,29)(H,26,28)
• InChIKey: JRSXNELAGYLEFV-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 141.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.54
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[6-(6-cyano-3-pyridinyl)-5-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylsulfonylacetamide (CID 137374964) is 2-[6-(6-cyano-3-pyridinyl)-5-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylsulfonylacetamide.

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

The canonical SMILES for 2-[6-(6-cyano-3-pyridinyl)-5-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylsulfonylacetamide is CS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(F)c(-c3ccc(C#N)nc3)cc2s1.

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

The InChIKey is JRSXNELAGYLEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O4S2/c1-33(30,31)19(20(29)25-10-18(28)26-12-4-5-12)21-27-16-7-15(22)14(6-17(16)32-21)11-2-3-13(8-23)24-9-11/h2-3,6-7,9,12,19H,4-5,10H2,1H3,(H,25,29)(H,26,28).

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

2-[6-(6-cyano-3-pyridinyl)-5-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylsulfonylacetamide has a molecular weight of 487.54 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(6-cyano-3-pyridinyl)-5-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylsulfonylacetamide is sourced from PubChem (CID 137374964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).