N-[2-(cyclopropylamino)-2-oxoethyl]-2-(4-fluorophenyl)sulfonyl-2-[6-(2-oxo-1,3-dihydroindol-6-yl)-1,3-benzothiazol-2-yl]acetamide

C28H23FN4O5S2 — CID 122682115

About N-[2-(cyclopropylamino)-2-oxoethyl]-2-(4-fluorophenyl)sulfonyl-2-[6-(2-oxo-1,3-dihydroindol-6-yl)-1,3-benzothiazol-2-yl]acetamide

N-[2-(cyclopropylamino)-2-oxoethyl]-2-(4-fluorophenyl)sulfonyl-2-[6-(2-oxo-1,3-dihydroindol-6-yl)-1,3-benzothiazol-2-yl]acetamide (PubChem CID 122682115) has the molecular formula C28H23FN4O5S2 and a molecular weight of 578.65 g/mol. Its IUPAC name is N-[2-(cyclopropylamino)-2-oxoethyl]-2-(4-fluorophenyl)sulfonyl-2-[6-(2-oxo-1,3-dihydroindol-6-yl)-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-(cyclopropylamino)-2-oxoethyl]-2-(4-fluorophenyl)sulfonyl-2-[6-(2-oxo-1,3-dihydroindol-6-yl)-1,3-benzothiazol-2-yl]acetamide
• PubChem CID: 122682115
• Molecular Formula: C28H23FN4O5S2
• Molecular Weight: 578.65 g/mol
• Exact Mass: 578.11
• IUPAC Name: N-[2-(cyclopropylamino)-2-oxoethyl]-2-(4-fluorophenyl)sulfonyl-2-[6-(2-oxo-1,3-dihydroindol-6-yl)-1,3-benzothiazol-2-yl]acetamide
• SMILES: O=C1Cc2ccc(-c3ccc4nc(C(C(=O)NCC(=O)NC5CC5)S(=O)(=O)c5ccc(F)cc5)sc4c3)cc2N1
• InChI: InChI=1S/C28H23FN4O5S2/c29-18-4-8-20(9-5-18)40(37,38)26(27(36)30-14-25(35)31-19-6-7-19)28-33-21-10-3-16(12-23(21)39-28)15-1-2-17-13-24(34)32-22(17)11-15/h1-5,8-12,19,26H,6-7,13-14H2,(H,30,36)(H,31,35)(H,32,34)
• InChIKey: NSHYNSAOSPTKTA-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 134.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.65
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-(4-fluorophenyl)sulfonyl-2-[6-(2-oxo-1,3-dihydroindol-6-yl)-1,3-benzothiazol-2-yl]acetamide?

The IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-(4-fluorophenyl)sulfonyl-2-[6-(2-oxo-1,3-dihydroindol-6-yl)-1,3-benzothiazol-2-yl]acetamide (CID 122682115) is N-[2-(cyclopropylamino)-2-oxoethyl]-2-(4-fluorophenyl)sulfonyl-2-[6-(2-oxo-1,3-dihydroindol-6-yl)-1,3-benzothiazol-2-yl]acetamide.

What is the SMILES notation for N-[2-(cyclopropylamino)-2-oxoethyl]-2-(4-fluorophenyl)sulfonyl-2-[6-(2-oxo-1,3-dihydroindol-6-yl)-1,3-benzothiazol-2-yl]acetamide?

The canonical SMILES for N-[2-(cyclopropylamino)-2-oxoethyl]-2-(4-fluorophenyl)sulfonyl-2-[6-(2-oxo-1,3-dihydroindol-6-yl)-1,3-benzothiazol-2-yl]acetamide is O=C1Cc2ccc(-c3ccc4nc(C(C(=O)NCC(=O)NC5CC5)S(=O)(=O)c5ccc(F)cc5)sc4c3)cc2N1.

What is the InChIKey of N-[2-(cyclopropylamino)-2-oxoethyl]-2-(4-fluorophenyl)sulfonyl-2-[6-(2-oxo-1,3-dihydroindol-6-yl)-1,3-benzothiazol-2-yl]acetamide?

The InChIKey is NSHYNSAOSPTKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN4O5S2/c29-18-4-8-20(9-5-18)40(37,38)26(27(36)30-14-25(35)31-19-6-7-19)28-33-21-10-3-16(12-23(21)39-28)15-1-2-17-13-24(34)32-22(17)11-15/h1-5,8-12,19,26H,6-7,13-14H2,(H,30,36)(H,31,35)(H,32,34).

What are the key properties of N-[2-(cyclopropylamino)-2-oxoethyl]-2-(4-fluorophenyl)sulfonyl-2-[6-(2-oxo-1,3-dihydroindol-6-yl)-1,3-benzothiazol-2-yl]acetamide?

N-[2-(cyclopropylamino)-2-oxoethyl]-2-(4-fluorophenyl)sulfonyl-2-[6-(2-oxo-1,3-dihydroindol-6-yl)-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 578.65 g/mol, XLogP of 3.51, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyclopropylamino)-2-oxoethyl]-2-(4-fluorophenyl)sulfonyl-2-[6-(2-oxo-1,3-dihydroindol-6-yl)-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 122682115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).