1-[2-(4,6-dichloro-5-fluoro-1,3-benzothiazol-2-yl)propan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-pyrazolo[4,3-b]pyridin-1-ium-5-yl]urea

C22H19Cl2FN7O4S+ — CID 178049191

About 1-[2-(4,6-dichloro-5-fluoro-1,3-benzothiazol-2-yl)propan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-pyrazolo[4,3-b]pyridin-1-ium-5-yl]urea

1-[2-(4,6-dichloro-5-fluoro-1,3-benzothiazol-2-yl)propan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-pyrazolo[4,3-b]pyridin-1-ium-5-yl]urea (PubChem CID 178049191) has the molecular formula C22H19Cl2FN7O4S+ and a molecular weight of 567.41 g/mol. Its IUPAC name is 1-[2-(4,6-dichloro-5-fluoro-1,3-benzothiazol-2-yl)propan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-pyrazolo[4,3-b]pyridin-1-ium-5-yl]urea.

Molecular Properties

• Compound Name: 1-[2-(4,6-dichloro-5-fluoro-1,3-benzothiazol-2-yl)propan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-pyrazolo[4,3-b]pyridin-1-ium-5-yl]urea
• PubChem CID: 178049191
• Molecular Formula: C22H19Cl2FN7O4S+
• Molecular Weight: 567.41 g/mol
• Exact Mass: 566.06
• IUPAC Name: 1-[2-(4,6-dichloro-5-fluoro-1,3-benzothiazol-2-yl)propan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-pyrazolo[4,3-b]pyridin-1-ium-5-yl]urea
• SMILES: CC(C)(NC(=O)Nc1ccc2c(n1)CN(C1CCC(=O)NC1=O)[N+]2=O)c1nc2c(Cl)c(F)c(Cl)cc2s1
• InChI: InChI=1S/C22H18Cl2FN7O4S/c1-22(2,20-29-18-13(37-20)7-9(23)17(25)16(18)24)30-21(35)27-14-5-3-11-10(26-14)8-31(32(11)36)12-4-6-15(33)28-19(12)34/h3,5,7,12H,4,6,8H2,1-2H3,(H2-,26,27,28,30,33,34,35,36)/p+1
• InChIKey: BHJATJOQKZGAFJ-UHFFFAOYSA-O
• XLogP: 4.14
• TPSA: 136.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.41
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4,6-dichloro-5-fluoro-1,3-benzothiazol-2-yl)propan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-pyrazolo[4,3-b]pyridin-1-ium-5-yl]urea?

The IUPAC name of 1-[2-(4,6-dichloro-5-fluoro-1,3-benzothiazol-2-yl)propan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-pyrazolo[4,3-b]pyridin-1-ium-5-yl]urea (CID 178049191) is 1-[2-(4,6-dichloro-5-fluoro-1,3-benzothiazol-2-yl)propan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-pyrazolo[4,3-b]pyridin-1-ium-5-yl]urea.

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

The canonical SMILES for 1-[2-(4,6-dichloro-5-fluoro-1,3-benzothiazol-2-yl)propan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-pyrazolo[4,3-b]pyridin-1-ium-5-yl]urea is CC(C)(NC(=O)Nc1ccc2c(n1)CN(C1CCC(=O)NC1=O)[N+]2=O)c1nc2c(Cl)c(F)c(Cl)cc2s1.

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

The InChIKey is BHJATJOQKZGAFJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H18Cl2FN7O4S/c1-22(2,20-29-18-13(37-20)7-9(23)17(25)16(18)24)30-21(35)27-14-5-3-11-10(26-14)8-31(32(11)36)12-4-6-15(33)28-19(12)34/h3,5,7,12H,4,6,8H2,1-2H3,(H2-,26,27,28,30,33,34,35,36)/p+1.

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

1-[2-(4,6-dichloro-5-fluoro-1,3-benzothiazol-2-yl)propan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-pyrazolo[4,3-b]pyridin-1-ium-5-yl]urea has a molecular weight of 567.41 g/mol, XLogP of 4.14, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4,6-dichloro-5-fluoro-1,3-benzothiazol-2-yl)propan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-pyrazolo[4,3-b]pyridin-1-ium-5-yl]urea is sourced from PubChem (CID 178049191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).