5-[4-[[(4-bromo-1,3-thiazol-2-yl)-methylamino]methyl]-2-fluoro-6-[(4-methoxyphenyl)methoxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C21H20BrFN4O5S2 — CID 171764140

About 5-[4-[[(4-bromo-1,3-thiazol-2-yl)-methylamino]methyl]-2-fluoro-6-[(4-methoxyphenyl)methoxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[4-[[(4-bromo-1,3-thiazol-2-yl)-methylamino]methyl]-2-fluoro-6-[(4-methoxyphenyl)methoxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 171764140) has the molecular formula C21H20BrFN4O5S2 and a molecular weight of 571.45 g/mol. Its IUPAC name is 5-[4-[[(4-bromo-1,3-thiazol-2-yl)-methylamino]methyl]-2-fluoro-6-[(4-methoxyphenyl)methoxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

• Compound Name: 5-[4-[[(4-bromo-1,3-thiazol-2-yl)-methylamino]methyl]-2-fluoro-6-[(4-methoxyphenyl)methoxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
• PubChem CID: 171764140
• Molecular Formula: C21H20BrFN4O5S2
• Molecular Weight: 571.45 g/mol
• Exact Mass: 570.00
• IUPAC Name: 5-[4-[[(4-bromo-1,3-thiazol-2-yl)-methylamino]methyl]-2-fluoro-6-[(4-methoxyphenyl)methoxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
• SMILES: COc1ccc(COc2cc(CN(C)c3nc(Br)cs3)cc(F)c2N2CC(=O)NS2(=O)=O)cc1
• InChI: InChI=1S/C21H20BrFN4O5S2/c1-26(21-24-18(22)12-33-21)9-14-7-16(23)20(27-10-19(28)25-34(27,29)30)17(8-14)32-11-13-3-5-15(31-2)6-4-13/h3-8,12H,9-11H2,1-2H3,(H,25,28)
• InChIKey: ZVCGSDGXDQPAGT-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 101.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.45
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(4-bromo-1,3-thiazol-2-yl)-methylamino]methyl]-2-fluoro-6-[(4-methoxyphenyl)methoxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?

The IUPAC name of 5-[4-[[(4-bromo-1,3-thiazol-2-yl)-methylamino]methyl]-2-fluoro-6-[(4-methoxyphenyl)methoxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 171764140) is 5-[4-[[(4-bromo-1,3-thiazol-2-yl)-methylamino]methyl]-2-fluoro-6-[(4-methoxyphenyl)methoxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

What is the SMILES notation for 5-[4-[[(4-bromo-1,3-thiazol-2-yl)-methylamino]methyl]-2-fluoro-6-[(4-methoxyphenyl)methoxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?

The canonical SMILES for 5-[4-[[(4-bromo-1,3-thiazol-2-yl)-methylamino]methyl]-2-fluoro-6-[(4-methoxyphenyl)methoxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is COc1ccc(COc2cc(CN(C)c3nc(Br)cs3)cc(F)c2N2CC(=O)NS2(=O)=O)cc1.

What is the InChIKey of 5-[4-[[(4-bromo-1,3-thiazol-2-yl)-methylamino]methyl]-2-fluoro-6-[(4-methoxyphenyl)methoxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?

The InChIKey is ZVCGSDGXDQPAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrFN4O5S2/c1-26(21-24-18(22)12-33-21)9-14-7-16(23)20(27-10-19(28)25-34(27,29)30)17(8-14)32-11-13-3-5-15(31-2)6-4-13/h3-8,12H,9-11H2,1-2H3,(H,25,28).

What are the key properties of 5-[4-[[(4-bromo-1,3-thiazol-2-yl)-methylamino]methyl]-2-fluoro-6-[(4-methoxyphenyl)methoxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?

5-[4-[[(4-bromo-1,3-thiazol-2-yl)-methylamino]methyl]-2-fluoro-6-[(4-methoxyphenyl)methoxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 571.45 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[(4-bromo-1,3-thiazol-2-yl)-methylamino]methyl]-2-fluoro-6-[(4-methoxyphenyl)methoxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 171764140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).