[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (4E)-4-[(3,4-dichlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate

C27H24Cl2N2O5S — CID 98277801

About [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (4E)-4-[(3,4-dichlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate

[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (4E)-4-[(3,4-dichlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate (PubChem CID 98277801) has the molecular formula C27H24Cl2N2O5S and a molecular weight of 559.47 g/mol. Its IUPAC name is [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (4E)-4-[(3,4-dichlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate.

Molecular Properties

• Compound Name: [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (4E)-4-[(3,4-dichlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
• PubChem CID: 98277801
• Molecular Formula: C27H24Cl2N2O5S
• Molecular Weight: 559.47 g/mol
• Exact Mass: 558.08
• IUPAC Name: [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (4E)-4-[(3,4-dichlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
• SMILES: O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccc(Cl)c(Cl)c1)CCC2)N[C@H]1CCS(=O)(=O)C1
• InChI: InChI=1S/C27H24Cl2N2O5S/c28-21-9-8-16(13-22(21)29)12-17-4-3-6-20-25(19-5-1-2-7-23(19)31-26(17)20)27(33)36-14-24(32)30-18-10-11-37(34,35)15-18/h1-2,5,7-9,12-13,18H,3-4,6,10-11,14-15H2,(H,30,32)/b17-12+/t18-/m0/s1
• InChIKey: DTQSSWCCKQDRDU-WQJNHMDYSA-N
• XLogP: 4.88
• TPSA: 102.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.47
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (4E)-4-[(3,4-dichlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate (CID 98277801) is [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (4E)-4-[(3,4-dichlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate.

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

The canonical SMILES for [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (4E)-4-[(3,4-dichlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate is O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccc(Cl)c(Cl)c1)CCC2)N[C@H]1CCS(=O)(=O)C1.

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

The InChIKey is DTQSSWCCKQDRDU-WQJNHMDYSA-N. The full InChI is InChI=1S/C27H24Cl2N2O5S/c28-21-9-8-16(13-22(21)29)12-17-4-3-6-20-25(19-5-1-2-7-23(19)31-26(17)20)27(33)36-14-24(32)30-18-10-11-37(34,35)15-18/h1-2,5,7-9,12-13,18H,3-4,6,10-11,14-15H2,(H,30,32)/b17-12+/t18-/m0/s1.

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

[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (4E)-4-[(3,4-dichlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate has a molecular weight of 559.47 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (4E)-4-[(3,4-dichlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate is sourced from PubChem (CID 98277801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).