N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[4-(5-oxo-1,2,4-oxadiazolidin-3-yl)phenyl]-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide

C25H26FN5O7S2 — CID 138374701

About N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[4-(5-oxo-1,2,4-oxadiazolidin-3-yl)phenyl]-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide

N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[4-(5-oxo-1,2,4-oxadiazolidin-3-yl)phenyl]-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide (PubChem CID 138374701) has the molecular formula C25H26FN5O7S2 and a molecular weight of 591.64 g/mol. Its IUPAC name is N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[4-(5-oxo-1,2,4-oxadiazolidin-3-yl)phenyl]-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide.

Molecular Properties

• Compound Name: N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[4-(5-oxo-1,2,4-oxadiazolidin-3-yl)phenyl]-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide
• PubChem CID: 138374701
• Molecular Formula: C25H26FN5O7S2
• Molecular Weight: 591.64 g/mol
• Exact Mass: 591.13
• IUPAC Name: N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[4-(5-oxo-1,2,4-oxadiazolidin-3-yl)phenyl]-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide
• SMILES: COCCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(F)c(-c3ccc(C4NOC(=O)N4)cc3)cc2s1
• InChI: InChI=1S/C25H26FN5O7S2/c1-37-8-9-40(35,36)21(23(33)27-12-20(32)28-15-6-7-15)24-29-18-11-17(26)16(10-19(18)39-24)13-2-4-14(5-3-13)22-30-25(34)38-31-22/h2-5,10-11,15,21-22,31H,6-9,12H2,1H3,(H,27,33)(H,28,32)(H,30,34)
• InChIKey: UPYZQNBJMRHDGT-UHFFFAOYSA-N
• XLogP: 1.84
• TPSA: 164.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.64
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[4-(5-oxo-1,2,4-oxadiazolidin-3-yl)phenyl]-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide?

The IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[4-(5-oxo-1,2,4-oxadiazolidin-3-yl)phenyl]-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide (CID 138374701) is N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[4-(5-oxo-1,2,4-oxadiazolidin-3-yl)phenyl]-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide.

What is the SMILES notation for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[4-(5-oxo-1,2,4-oxadiazolidin-3-yl)phenyl]-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide?

The canonical SMILES for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[4-(5-oxo-1,2,4-oxadiazolidin-3-yl)phenyl]-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide is COCCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(F)c(-c3ccc(C4NOC(=O)N4)cc3)cc2s1.

What is the InChIKey of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[4-(5-oxo-1,2,4-oxadiazolidin-3-yl)phenyl]-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide?

The InChIKey is UPYZQNBJMRHDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O7S2/c1-37-8-9-40(35,36)21(23(33)27-12-20(32)28-15-6-7-15)24-29-18-11-17(26)16(10-19(18)39-24)13-2-4-14(5-3-13)22-30-25(34)38-31-22/h2-5,10-11,15,21-22,31H,6-9,12H2,1H3,(H,27,33)(H,28,32)(H,30,34).

What are the key properties of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[4-(5-oxo-1,2,4-oxadiazolidin-3-yl)phenyl]-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide?

N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[4-(5-oxo-1,2,4-oxadiazolidin-3-yl)phenyl]-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide has a molecular weight of 591.64 g/mol, XLogP of 1.84, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[4-(5-oxo-1,2,4-oxadiazolidin-3-yl)phenyl]-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide is sourced from PubChem (CID 138374701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).