2-[6-fluoro-5-(1-methyl-2-oxo-4-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)-N-[2-oxo-2-(2-propan-2-yloxyethylamino)ethyl]acetamide

C25H31FN4O7S2 — CID 138374708

About 2-[6-fluoro-5-(1-methyl-2-oxo-4-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)-N-[2-oxo-2-(2-propan-2-yloxyethylamino)ethyl]acetamide

2-[6-fluoro-5-(1-methyl-2-oxo-4-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)-N-[2-oxo-2-(2-propan-2-yloxyethylamino)ethyl]acetamide (PubChem CID 138374708) has the molecular formula C25H31FN4O7S2 and a molecular weight of 582.68 g/mol. Its IUPAC name is 2-[6-fluoro-5-(1-methyl-2-oxo-4-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)-N-[2-oxo-2-(2-propan-2-yloxyethylamino)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[6-fluoro-5-(1-methyl-2-oxo-4-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)-N-[2-oxo-2-(2-propan-2-yloxyethylamino)ethyl]acetamide
• PubChem CID: 138374708
• Molecular Formula: C25H31FN4O7S2
• Molecular Weight: 582.68 g/mol
• Exact Mass: 582.16
• IUPAC Name: 2-[6-fluoro-5-(1-methyl-2-oxo-4-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)-N-[2-oxo-2-(2-propan-2-yloxyethylamino)ethyl]acetamide
• SMILES: COCCS(=O)(=O)C(C(=O)NCC(=O)NCCOC(C)C)c1nc2cc(-c3ccn(C)c(=O)c3)c(F)cc2s1
• InChI: InChI=1S/C25H31FN4O7S2/c1-15(2)37-8-6-27-21(31)14-28-24(33)23(39(34,35)10-9-36-4)25-29-19-12-17(18(26)13-20(19)38-25)16-5-7-30(3)22(32)11-16/h5,7,11-13,15,23H,6,8-10,14H2,1-4H3,(H,27,31)(H,28,33)
• InChIKey: DHGMLRILTQZGRM-UHFFFAOYSA-N
• XLogP: 1.56
• TPSA: 145.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.68
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-5-(1-methyl-2-oxo-4-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)-N-[2-oxo-2-(2-propan-2-yloxyethylamino)ethyl]acetamide?

The IUPAC name of 2-[6-fluoro-5-(1-methyl-2-oxo-4-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)-N-[2-oxo-2-(2-propan-2-yloxyethylamino)ethyl]acetamide (CID 138374708) is 2-[6-fluoro-5-(1-methyl-2-oxo-4-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)-N-[2-oxo-2-(2-propan-2-yloxyethylamino)ethyl]acetamide.

What is the SMILES notation for 2-[6-fluoro-5-(1-methyl-2-oxo-4-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)-N-[2-oxo-2-(2-propan-2-yloxyethylamino)ethyl]acetamide?

The canonical SMILES for 2-[6-fluoro-5-(1-methyl-2-oxo-4-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)-N-[2-oxo-2-(2-propan-2-yloxyethylamino)ethyl]acetamide is COCCS(=O)(=O)C(C(=O)NCC(=O)NCCOC(C)C)c1nc2cc(-c3ccn(C)c(=O)c3)c(F)cc2s1.

What is the InChIKey of 2-[6-fluoro-5-(1-methyl-2-oxo-4-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)-N-[2-oxo-2-(2-propan-2-yloxyethylamino)ethyl]acetamide?

The InChIKey is DHGMLRILTQZGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O7S2/c1-15(2)37-8-6-27-21(31)14-28-24(33)23(39(34,35)10-9-36-4)25-29-19-12-17(18(26)13-20(19)38-25)16-5-7-30(3)22(32)11-16/h5,7,11-13,15,23H,6,8-10,14H2,1-4H3,(H,27,31)(H,28,33).

What are the key properties of 2-[6-fluoro-5-(1-methyl-2-oxo-4-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)-N-[2-oxo-2-(2-propan-2-yloxyethylamino)ethyl]acetamide?

2-[6-fluoro-5-(1-methyl-2-oxo-4-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)-N-[2-oxo-2-(2-propan-2-yloxyethylamino)ethyl]acetamide has a molecular weight of 582.68 g/mol, XLogP of 1.56, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-fluoro-5-(1-methyl-2-oxo-4-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)-N-[2-oxo-2-(2-propan-2-yloxyethylamino)ethyl]acetamide is sourced from PubChem (CID 138374708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).