[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (4Z)-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate

C28H27ClN2O5S — CID 98295702

About [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (4Z)-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate

[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (4Z)-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate (PubChem CID 98295702) has the molecular formula C28H27ClN2O5S and a molecular weight of 539.05 g/mol. Its IUPAC name is [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (4Z)-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate.

Molecular Properties

• Compound Name: [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (4Z)-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
• PubChem CID: 98295702
• Molecular Formula: C28H27ClN2O5S
• Molecular Weight: 539.05 g/mol
• Exact Mass: 538.13
• IUPAC Name: [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (4Z)-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
• SMILES: CN(C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(Cl)cc1)CCC2)[C@H]1CCS(=O)(=O)C1
• InChI: InChI=1S/C28H27ClN2O5S/c1-31(21-13-14-37(34,35)17-21)25(32)16-36-28(33)26-22-6-2-3-8-24(22)30-27-19(5-4-7-23(26)27)15-18-9-11-20(29)12-10-18/h2-3,6,8-12,15,21H,4-5,7,13-14,16-17H2,1H3/b19-15-/t21-/m0/s1
• InChIKey: OYEGDTBERXDXCS-SACXWWFQSA-N
• XLogP: 4.57
• TPSA: 93.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.05
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (4Z)-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?

The IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (4Z)-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate (CID 98295702) is [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (4Z)-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate.

What is the SMILES notation for [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (4Z)-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?

The canonical SMILES for [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (4Z)-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate is CN(C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(Cl)cc1)CCC2)[C@H]1CCS(=O)(=O)C1.

What is the InChIKey of [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (4Z)-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?

The InChIKey is OYEGDTBERXDXCS-SACXWWFQSA-N. The full InChI is InChI=1S/C28H27ClN2O5S/c1-31(21-13-14-37(34,35)17-21)25(32)16-36-28(33)26-22-6-2-3-8-24(22)30-27-19(5-4-7-23(26)27)15-18-9-11-20(29)12-10-18/h2-3,6,8-12,15,21H,4-5,7,13-14,16-17H2,1H3/b19-15-/t21-/m0/s1.

What are the key properties of [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (4Z)-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?

[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (4Z)-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate has a molecular weight of 539.05 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (4Z)-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate is sourced from PubChem (CID 98295702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).