1-[2-(4-chloro-7-fluoro-6-methoxy-1,3-benzothiazol-2-yl)propan-2-yl]-3-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]urea

C24H22ClFN6O5S — CID 178049009

About 1-[2-(4-chloro-7-fluoro-6-methoxy-1,3-benzothiazol-2-yl)propan-2-yl]-3-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]urea

1-[2-(4-chloro-7-fluoro-6-methoxy-1,3-benzothiazol-2-yl)propan-2-yl]-3-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]urea (PubChem CID 178049009) has the molecular formula C24H22ClFN6O5S and a molecular weight of 561.00 g/mol. Its IUPAC name is 1-[2-(4-chloro-7-fluoro-6-methoxy-1,3-benzothiazol-2-yl)propan-2-yl]-3-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]urea.

Molecular Properties

• Compound Name: 1-[2-(4-chloro-7-fluoro-6-methoxy-1,3-benzothiazol-2-yl)propan-2-yl]-3-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]urea
• PubChem CID: 178049009
• Molecular Formula: C24H22ClFN6O5S
• Molecular Weight: 561.00 g/mol
• Exact Mass: 560.10
• IUPAC Name: 1-[2-(4-chloro-7-fluoro-6-methoxy-1,3-benzothiazol-2-yl)propan-2-yl]-3-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]urea
• SMILES: COc1cc(Cl)c2nc(C(C)(C)NC(=O)Nc3ccc4c(n3)CN(C3CCC(=O)NC3=O)C4=O)sc2c1F
• InChI: InChI=1S/C24H22ClFN6O5S/c1-24(2,22-30-18-11(25)8-14(37-3)17(26)19(18)38-22)31-23(36)28-15-6-4-10-12(27-15)9-32(21(10)35)13-5-7-16(33)29-20(13)34/h4,6,8,13H,5,7,9H2,1-3H3,(H,29,33,34)(H2,27,28,31,36)
• InChIKey: DFURRUUEPBUJHL-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 142.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.00
LogP ≤ 5	3.31
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-chloro-7-fluoro-6-methoxy-1,3-benzothiazol-2-yl)propan-2-yl]-3-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]urea?

The IUPAC name of 1-[2-(4-chloro-7-fluoro-6-methoxy-1,3-benzothiazol-2-yl)propan-2-yl]-3-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]urea (CID 178049009) is 1-[2-(4-chloro-7-fluoro-6-methoxy-1,3-benzothiazol-2-yl)propan-2-yl]-3-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]urea.

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

The canonical SMILES for 1-[2-(4-chloro-7-fluoro-6-methoxy-1,3-benzothiazol-2-yl)propan-2-yl]-3-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]urea is COc1cc(Cl)c2nc(C(C)(C)NC(=O)Nc3ccc4c(n3)CN(C3CCC(=O)NC3=O)C4=O)sc2c1F.

What is the InChIKey of 1-[2-(4-chloro-7-fluoro-6-methoxy-1,3-benzothiazol-2-yl)propan-2-yl]-3-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]urea?

The InChIKey is DFURRUUEPBUJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN6O5S/c1-24(2,22-30-18-11(25)8-14(37-3)17(26)19(18)38-22)31-23(36)28-15-6-4-10-12(27-15)9-32(21(10)35)13-5-7-16(33)29-20(13)34/h4,6,8,13H,5,7,9H2,1-3H3,(H,29,33,34)(H2,27,28,31,36).

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

1-[2-(4-chloro-7-fluoro-6-methoxy-1,3-benzothiazol-2-yl)propan-2-yl]-3-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]urea has a molecular weight of 561.00 g/mol, XLogP of 3.31, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-chloro-7-fluoro-6-methoxy-1,3-benzothiazol-2-yl)propan-2-yl]-3-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]urea is sourced from PubChem (CID 178049009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).