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

C21H22FN5O5S — CID 171764133

IUPAC5-[2-fluoro-6-[(4-methoxyphenyl)methoxy]-4-[[(1-methylimidazol-2-yl)amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCOc1ccc(COc2cc(CNc3nccn3C)cc(F)c2N2CC(=O)NS2(=O)=O)cc1
InChIInChI=1S/C21H22FN5O5S/c1-26-8-7-23-21(26)24-11-15-9-17(22)20(27-12-19(28)25-33(27,29)30)18(10-15)32-13-14-3-5-16(31-2)6-4-14/h3-10H,11-13H2,1-2H3,(H,23,24)(H,25,28)
InChIKeyKIXRIQZHGPKNPL-UHFFFAOYSA-N
MW475.50 g/mol
LogP1.94
Rot. Bonds8

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

5-[2-fluoro-6-[(4-methoxyphenyl)methoxy]-4-[[(1-methylimidazol-2-yl)amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 171764133) has the molecular formula C21H22FN5O5S and a molecular weight of 475.50 g/mol. Its IUPAC name is 5-[2-fluoro-6-[(4-methoxyphenyl)methoxy]-4-[[(1-methylimidazol-2-yl)amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[2-fluoro-6-[(4-methoxyphenyl)methoxy]-4-[[(1-methylimidazol-2-yl)amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID171764133
Molecular FormulaC21H22FN5O5S
Molecular Weight475.50 g/mol
Exact Mass475.13
IUPAC Name5-[2-fluoro-6-[(4-methoxyphenyl)methoxy]-4-[[(1-methylimidazol-2-yl)amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCOc1ccc(COc2cc(CNc3nccn3C)cc(F)c2N2CC(=O)NS2(=O)=O)cc1
InChIInChI=1S/C21H22FN5O5S/c1-26-8-7-23-21(26)24-11-15-9-17(22)20(27-12-19(28)25-33(27,29)30)18(10-15)32-13-14-3-5-16(31-2)6-4-14/h3-10H,11-13H2,1-2H3,(H,23,24)(H,25,28)
InChIKeyKIXRIQZHGPKNPL-UHFFFAOYSA-N
XLogP1.94
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-6-[(4-methoxyphenyl)methoxy]-4-[[(1-methylimidazol-2-yl)amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[2-fluoro-6-[(4-methoxyphenyl)methoxy]-4-[[(1-methylimidazol-2-yl)amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 171764133) is 5-[2-fluoro-6-[(4-methoxyphenyl)methoxy]-4-[[(1-methylimidazol-2-yl)amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[2-fluoro-6-[(4-methoxyphenyl)methoxy]-4-[[(1-methylimidazol-2-yl)amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[2-fluoro-6-[(4-methoxyphenyl)methoxy]-4-[[(1-methylimidazol-2-yl)amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is COc1ccc(COc2cc(CNc3nccn3C)cc(F)c2N2CC(=O)NS2(=O)=O)cc1.
What is the InChIKey of 5-[2-fluoro-6-[(4-methoxyphenyl)methoxy]-4-[[(1-methylimidazol-2-yl)amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is KIXRIQZHGPKNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O5S/c1-26-8-7-23-21(26)24-11-15-9-17(22)20(27-12-19(28)25-33(27,29)30)18(10-15)32-13-14-3-5-16(31-2)6-4-14/h3-10H,11-13H2,1-2H3,(H,23,24)(H,25,28).
What are the key properties of 5-[2-fluoro-6-[(4-methoxyphenyl)methoxy]-4-[[(1-methylimidazol-2-yl)amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[2-fluoro-6-[(4-methoxyphenyl)methoxy]-4-[[(1-methylimidazol-2-yl)amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 475.50 g/mol, XLogP of 1.94, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-6-[(4-methoxyphenyl)methoxy]-4-[[(1-methylimidazol-2-yl)amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 171764133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).