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

C27H29ClFN5O5S — CID 178049428

About 1-[2-(6-chloro-4-propoxy-2,3-dihydro-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-(6-chloro-4-propoxy-2,3-dihydro-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 178049428) has the molecular formula C27H29ClFN5O5S and a molecular weight of 590.08 g/mol. Its IUPAC name is 1-[2-(6-chloro-4-propoxy-2,3-dihydro-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-(6-chloro-4-propoxy-2,3-dihydro-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: 178049428
• Molecular Formula: C27H29ClFN5O5S
• Molecular Weight: 590.08 g/mol
• Exact Mass: 589.16
• IUPAC Name: 1-[2-(6-chloro-4-propoxy-2,3-dihydro-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: CCCOc1cc(Cl)cc2c1NC(C(C)(C)NC(=O)Nc1ccc3c(c1F)CN(C1CCC(=O)NC1=O)C3=O)S2
• InChI: InChI=1S/C27H29ClFN5O5S/c1-4-9-39-18-10-13(28)11-19-22(18)32-25(40-19)27(2,3)33-26(38)30-16-6-5-14-15(21(16)29)12-34(24(14)37)17-7-8-20(35)31-23(17)36/h5-6,10-11,17,25,32H,4,7-9,12H2,1-3H3,(H2,30,33,38)(H,31,35,36)
• InChIKey: PWJLKMODFFYDFF-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 128.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.08
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	4
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-(6-chloro-4-propoxy-2,3-dihydro-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-(6-chloro-4-propoxy-2,3-dihydro-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 178049428) is 1-[2-(6-chloro-4-propoxy-2,3-dihydro-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-(6-chloro-4-propoxy-2,3-dihydro-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-(6-chloro-4-propoxy-2,3-dihydro-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 CCCOc1cc(Cl)cc2c1NC(C(C)(C)NC(=O)Nc1ccc3c(c1F)CN(C1CCC(=O)NC1=O)C3=O)S2.

What is the InChIKey of 1-[2-(6-chloro-4-propoxy-2,3-dihydro-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 PWJLKMODFFYDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFN5O5S/c1-4-9-39-18-10-13(28)11-19-22(18)32-25(40-19)27(2,3)33-26(38)30-16-6-5-14-15(21(16)29)12-34(24(14)37)17-7-8-20(35)31-23(17)36/h5-6,10-11,17,25,32H,4,7-9,12H2,1-3H3,(H2,30,33,38)(H,31,35,36).

What are the key properties of 1-[2-(6-chloro-4-propoxy-2,3-dihydro-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-(6-chloro-4-propoxy-2,3-dihydro-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 590.08 g/mol, XLogP of 4.47, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(6-chloro-4-propoxy-2,3-dihydro-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 178049428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).