[7-amino-1,7-dioxo-1-[[2-oxo-1-[[7-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamic acid

C23H22F3N5O6S — CID 146349199

About [7-amino-1,7-dioxo-1-[[2-oxo-1-[[7-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamic acid

[7-amino-1,7-dioxo-1-[[2-oxo-1-[[7-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamic acid (PubChem CID 146349199) has the molecular formula C23H22F3N5O6S and a molecular weight of 553.52 g/mol. Its IUPAC name is [7-amino-1,7-dioxo-1-[[2-oxo-1-[[7-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [7-amino-1,7-dioxo-1-[[2-oxo-1-[[7-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamic acid
• PubChem CID: 146349199
• Molecular Formula: C23H22F3N5O6S
• Molecular Weight: 553.52 g/mol
• Exact Mass: 553.12
• IUPAC Name: [7-amino-1,7-dioxo-1-[[2-oxo-1-[[7-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamic acid
• SMILES: NC(=O)C=CCCC(NC(=O)O)C(=O)Nc1cccn(Cc2nc3cccc(OCC(F)(F)F)c3s2)c1=O
• InChI: InChI=1S/C23H22F3N5O6S/c24-23(25,26)12-37-16-8-3-6-13-19(16)38-18(28-13)11-31-10-4-7-15(21(31)34)29-20(33)14(30-22(35)36)5-1-2-9-17(27)32/h2-4,6-10,14,30H,1,5,11-12H2,(H2,27,32)(H,29,33)(H,35,36)
• InChIKey: ZAESKCXMGHDJEL-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 165.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.52
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7-amino-1,7-dioxo-1-[[2-oxo-1-[[7-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamic acid?

The IUPAC name of [7-amino-1,7-dioxo-1-[[2-oxo-1-[[7-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamic acid (CID 146349199) is [7-amino-1,7-dioxo-1-[[2-oxo-1-[[7-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamic acid.

What is the SMILES notation for [7-amino-1,7-dioxo-1-[[2-oxo-1-[[7-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamic acid?

The canonical SMILES for [7-amino-1,7-dioxo-1-[[2-oxo-1-[[7-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamic acid is NC(=O)C=CCCC(NC(=O)O)C(=O)Nc1cccn(Cc2nc3cccc(OCC(F)(F)F)c3s2)c1=O.

What is the InChIKey of [7-amino-1,7-dioxo-1-[[2-oxo-1-[[7-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamic acid?

The InChIKey is ZAESKCXMGHDJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O6S/c24-23(25,26)12-37-16-8-3-6-13-19(16)38-18(28-13)11-31-10-4-7-15(21(31)34)29-20(33)14(30-22(35)36)5-1-2-9-17(27)32/h2-4,6-10,14,30H,1,5,11-12H2,(H2,27,32)(H,29,33)(H,35,36).

What are the key properties of [7-amino-1,7-dioxo-1-[[2-oxo-1-[[7-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamic acid?

[7-amino-1,7-dioxo-1-[[2-oxo-1-[[7-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamic acid has a molecular weight of 553.52 g/mol, XLogP of 2.84, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [7-amino-1,7-dioxo-1-[[2-oxo-1-[[7-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamic acid is sourced from PubChem (CID 146349199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).