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

C23H22F2N4O6S2 — CID 138374670

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

N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[3-fluoro-4-[(2-hydroxyacetyl)amino]phenyl]-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide (PubChem CID 138374670) has the molecular formula C23H22F2N4O6S2 and a molecular weight of 552.58 g/mol. Its IUPAC name is N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[3-fluoro-4-[(2-hydroxyacetyl)amino]phenyl]-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide.

Molecular Properties

• Compound Name: N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[3-fluoro-4-[(2-hydroxyacetyl)amino]phenyl]-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide
• PubChem CID: 138374670
• Molecular Formula: C23H22F2N4O6S2
• Molecular Weight: 552.58 g/mol
• Exact Mass: 552.09
• IUPAC Name: N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[3-fluoro-4-[(2-hydroxyacetyl)amino]phenyl]-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide
• SMILES: CS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(F)c(-c3ccc(NC(=O)CO)c(F)c3)cc2s1
• InChI: InChI=1S/C23H22F2N4O6S2/c1-37(34,35)21(22(33)26-9-19(31)27-12-3-4-12)23-29-17-8-14(24)13(7-18(17)36-23)11-2-5-16(15(25)6-11)28-20(32)10-30/h2,5-8,12,21,30H,3-4,9-10H2,1H3,(H,26,33)(H,27,31)(H,28,32)
• InChIKey: IJYNFDYKPLYPOC-UHFFFAOYSA-N
• XLogP: 1.65
• TPSA: 154.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.58
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[3-fluoro-4-[(2-hydroxyacetyl)amino]phenyl]-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide (CID 138374670) is N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[3-fluoro-4-[(2-hydroxyacetyl)amino]phenyl]-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide.

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

The canonical SMILES for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[3-fluoro-4-[(2-hydroxyacetyl)amino]phenyl]-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide is CS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(F)c(-c3ccc(NC(=O)CO)c(F)c3)cc2s1.

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

The InChIKey is IJYNFDYKPLYPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O6S2/c1-37(34,35)21(22(33)26-9-19(31)27-12-3-4-12)23-29-17-8-14(24)13(7-18(17)36-23)11-2-5-16(15(25)6-11)28-20(32)10-30/h2,5-8,12,21,30H,3-4,9-10H2,1H3,(H,26,33)(H,27,31)(H,28,32).

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

N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[3-fluoro-4-[(2-hydroxyacetyl)amino]phenyl]-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide has a molecular weight of 552.58 g/mol, XLogP of 1.65, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[3-fluoro-4-[(2-hydroxyacetyl)amino]phenyl]-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide is sourced from PubChem (CID 138374670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).