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

C28H27ClFN5O5S — CID 178048881

About 1-[2-[6-chloro-4-(oxolan-3-yl)-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-(oxolan-3-yl)-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 178048881) has the molecular formula C28H27ClFN5O5S and a molecular weight of 600.07 g/mol. Its IUPAC name is 1-[2-[6-chloro-4-(oxolan-3-yl)-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-(oxolan-3-yl)-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: 178048881
• Molecular Formula: C28H27ClFN5O5S
• Molecular Weight: 600.07 g/mol
• Exact Mass: 599.14
• IUPAC Name: 1-[2-[6-chloro-4-(oxolan-3-yl)-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: CC(C)(NC(=O)Nc1ccc2c(c1F)CN(C1CCC(=O)NC1=O)C2=O)c1nc2c(C3CCOC3)cc(Cl)cc2s1
• InChI: InChI=1S/C28H27ClFN5O5S/c1-28(2,26-33-23-16(13-7-8-40-12-13)9-14(29)10-20(23)41-26)34-27(39)31-18-4-3-15-17(22(18)30)11-35(25(15)38)19-5-6-21(36)32-24(19)37/h3-4,9-10,13,19H,5-8,11-12H2,1-2H3,(H2,31,34,39)(H,32,36,37)
• InChIKey: GCHXIBTZAXWNLK-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 129.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.07
LogP ≤ 5	4.41
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-[6-chloro-4-(oxolan-3-yl)-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-(oxolan-3-yl)-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 178048881) is 1-[2-[6-chloro-4-(oxolan-3-yl)-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-(oxolan-3-yl)-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-(oxolan-3-yl)-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 CC(C)(NC(=O)Nc1ccc2c(c1F)CN(C1CCC(=O)NC1=O)C2=O)c1nc2c(C3CCOC3)cc(Cl)cc2s1.

What is the InChIKey of 1-[2-[6-chloro-4-(oxolan-3-yl)-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 GCHXIBTZAXWNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN5O5S/c1-28(2,26-33-23-16(13-7-8-40-12-13)9-14(29)10-20(23)41-26)34-27(39)31-18-4-3-15-17(22(18)30)11-35(25(15)38)19-5-6-21(36)32-24(19)37/h3-4,9-10,13,19H,5-8,11-12H2,1-2H3,(H2,31,34,39)(H,32,36,37).

What are the key properties of 1-[2-[6-chloro-4-(oxolan-3-yl)-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-(oxolan-3-yl)-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 600.07 g/mol, XLogP of 4.41, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[6-chloro-4-(oxolan-3-yl)-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 178048881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).