1-[2-(4,7-dimethoxy-1,3-benzothiazol-2-yl)propan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]urea

C26H26FN5O6S — CID 178049236

About 1-[2-(4,7-dimethoxy-1,3-benzothiazol-2-yl)propan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]urea

1-[2-(4,7-dimethoxy-1,3-benzothiazol-2-yl)propan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]urea (PubChem CID 178049236) has the molecular formula C26H26FN5O6S and a molecular weight of 555.59 g/mol. Its IUPAC name is 1-[2-(4,7-dimethoxy-1,3-benzothiazol-2-yl)propan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[2-(4,7-dimethoxy-1,3-benzothiazol-2-yl)propan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]urea
• PubChem CID: 178049236
• Molecular Formula: C26H26FN5O6S
• Molecular Weight: 555.59 g/mol
• Exact Mass: 555.16
• IUPAC Name: 1-[2-(4,7-dimethoxy-1,3-benzothiazol-2-yl)propan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]urea
• SMILES: COc1ccc(OC)c2sc(C(C)(C)NC(=O)Nc3ccc4c(c3F)CN(C3CCC(=O)NC3=O)C4=O)nc12
• InChI: InChI=1S/C26H26FN5O6S/c1-26(2,24-30-20-16(37-3)8-9-17(38-4)21(20)39-24)31-25(36)28-14-6-5-12-13(19(14)27)11-32(23(12)35)15-7-10-18(33)29-22(15)34/h5-6,8-9,15H,7,10-11H2,1-4H3,(H2,28,31,36)(H,29,33,34)
• InChIKey: QNSXPYBCMDLMCW-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 138.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.59
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4,7-dimethoxy-1,3-benzothiazol-2-yl)propan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]urea?

The IUPAC name of 1-[2-(4,7-dimethoxy-1,3-benzothiazol-2-yl)propan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]urea (CID 178049236) is 1-[2-(4,7-dimethoxy-1,3-benzothiazol-2-yl)propan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]urea.

What is the SMILES notation for 1-[2-(4,7-dimethoxy-1,3-benzothiazol-2-yl)propan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]urea?

The canonical SMILES for 1-[2-(4,7-dimethoxy-1,3-benzothiazol-2-yl)propan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]urea is COc1ccc(OC)c2sc(C(C)(C)NC(=O)Nc3ccc4c(c3F)CN(C3CCC(=O)NC3=O)C4=O)nc12.

What is the InChIKey of 1-[2-(4,7-dimethoxy-1,3-benzothiazol-2-yl)propan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]urea?

The InChIKey is QNSXPYBCMDLMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O6S/c1-26(2,24-30-20-16(37-3)8-9-17(38-4)21(20)39-24)31-25(36)28-14-6-5-12-13(19(14)27)11-32(23(12)35)15-7-10-18(33)29-22(15)34/h5-6,8-9,15H,7,10-11H2,1-4H3,(H2,28,31,36)(H,29,33,34).

What are the key properties of 1-[2-(4,7-dimethoxy-1,3-benzothiazol-2-yl)propan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]urea?

1-[2-(4,7-dimethoxy-1,3-benzothiazol-2-yl)propan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]urea has a molecular weight of 555.59 g/mol, XLogP of 3.27, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4,7-dimethoxy-1,3-benzothiazol-2-yl)propan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]urea is sourced from PubChem (CID 178049236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).