1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-3-[2-(4-ethyl-6-methoxy-1,3-benzothiazol-2-yl)propan-2-yl]urea

C27H28FN5O5S — CID 178049447

About 1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-3-[2-(4-ethyl-6-methoxy-1,3-benzothiazol-2-yl)propan-2-yl]urea

1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-3-[2-(4-ethyl-6-methoxy-1,3-benzothiazol-2-yl)propan-2-yl]urea (PubChem CID 178049447) has the molecular formula C27H28FN5O5S and a molecular weight of 553.62 g/mol. Its IUPAC name is 1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-3-[2-(4-ethyl-6-methoxy-1,3-benzothiazol-2-yl)propan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-3-[2-(4-ethyl-6-methoxy-1,3-benzothiazol-2-yl)propan-2-yl]urea
• PubChem CID: 178049447
• Molecular Formula: C27H28FN5O5S
• Molecular Weight: 553.62 g/mol
• Exact Mass: 553.18
• IUPAC Name: 1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-3-[2-(4-ethyl-6-methoxy-1,3-benzothiazol-2-yl)propan-2-yl]urea
• SMILES: CCc1cc(OC)cc2sc(C(C)(C)NC(=O)Nc3ccc4c(c3F)CN(C3CCC(=O)NC3=O)C4=O)nc12
• InChI: InChI=1S/C27H28FN5O5S/c1-5-13-10-14(38-4)11-19-22(13)31-25(39-19)27(2,3)32-26(37)29-17-7-6-15-16(21(17)28)12-33(24(15)36)18-8-9-20(34)30-23(18)35/h6-7,10-11,18H,5,8-9,12H2,1-4H3,(H2,29,32,37)(H,30,34,35)
• InChIKey: LQCGOUQIZGSHJG-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 129.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.62
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-3-[2-(4-ethyl-6-methoxy-1,3-benzothiazol-2-yl)propan-2-yl]urea?

The IUPAC name of 1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-3-[2-(4-ethyl-6-methoxy-1,3-benzothiazol-2-yl)propan-2-yl]urea (CID 178049447) is 1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-3-[2-(4-ethyl-6-methoxy-1,3-benzothiazol-2-yl)propan-2-yl]urea.

What is the SMILES notation for 1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-3-[2-(4-ethyl-6-methoxy-1,3-benzothiazol-2-yl)propan-2-yl]urea?

The canonical SMILES for 1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-3-[2-(4-ethyl-6-methoxy-1,3-benzothiazol-2-yl)propan-2-yl]urea is CCc1cc(OC)cc2sc(C(C)(C)NC(=O)Nc3ccc4c(c3F)CN(C3CCC(=O)NC3=O)C4=O)nc12.

What is the InChIKey of 1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-3-[2-(4-ethyl-6-methoxy-1,3-benzothiazol-2-yl)propan-2-yl]urea?

The InChIKey is LQCGOUQIZGSHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O5S/c1-5-13-10-14(38-4)11-19-22(13)31-25(39-19)27(2,3)32-26(37)29-17-7-6-15-16(21(17)28)12-33(24(15)36)18-8-9-20(34)30-23(18)35/h6-7,10-11,18H,5,8-9,12H2,1-4H3,(H2,29,32,37)(H,30,34,35).

What are the key properties of 1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-3-[2-(4-ethyl-6-methoxy-1,3-benzothiazol-2-yl)propan-2-yl]urea?

1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-3-[2-(4-ethyl-6-methoxy-1,3-benzothiazol-2-yl)propan-2-yl]urea has a molecular weight of 553.62 g/mol, XLogP of 3.82, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-3-[2-(4-ethyl-6-methoxy-1,3-benzothiazol-2-yl)propan-2-yl]urea is sourced from PubChem (CID 178049447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).