5-[2-fluoro-6-hydroxy-4-[[(5-propan-2-yl-2-pyridinyl)amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C17H19FN4O4S — CID 171565004

IUPAC5-[2-fluoro-6-hydroxy-4-[[(5-propan-2-yl-2-pyridinyl)amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCC(C)c1ccc(NCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)nc1
InChIInChI=1S/C17H19FN4O4S/c1-10(2)12-3-4-15(20-8-12)19-7-11-5-13(18)17(14(23)6-11)22-9-16(24)21-27(22,25)26/h3-6,8,10,23H,7,9H2,1-2H3,(H,19,20)(H,21,24)
InChIKeyWBBOUYWBKXGCLW-UHFFFAOYSA-N
MW394.43 g/mol
LogP1.84
Rot. Bonds5

About 5-[2-fluoro-6-hydroxy-4-[[(5-propan-2-yl-2-pyridinyl)amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[2-fluoro-6-hydroxy-4-[[(5-propan-2-yl-2-pyridinyl)amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 171565004) has the molecular formula C17H19FN4O4S and a molecular weight of 394.43 g/mol. Its IUPAC name is 5-[2-fluoro-6-hydroxy-4-[[(5-propan-2-yl-2-pyridinyl)amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[2-fluoro-6-hydroxy-4-[[(5-propan-2-yl-2-pyridinyl)amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID171565004
Molecular FormulaC17H19FN4O4S
Molecular Weight394.43 g/mol
Exact Mass394.11
IUPAC Name5-[2-fluoro-6-hydroxy-4-[[(5-propan-2-yl-2-pyridinyl)amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCC(C)c1ccc(NCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)nc1
InChIInChI=1S/C17H19FN4O4S/c1-10(2)12-3-4-15(20-8-12)19-7-11-5-13(18)17(14(23)6-11)22-9-16(24)21-27(22,25)26/h3-6,8,10,23H,7,9H2,1-2H3,(H,19,20)(H,21,24)
InChIKeyWBBOUYWBKXGCLW-UHFFFAOYSA-N
XLogP1.84
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-6-hydroxy-4-[[(5-propan-2-yl-2-pyridinyl)amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[2-fluoro-6-hydroxy-4-[[(5-propan-2-yl-2-pyridinyl)amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 171565004) is 5-[2-fluoro-6-hydroxy-4-[[(5-propan-2-yl-2-pyridinyl)amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[2-fluoro-6-hydroxy-4-[[(5-propan-2-yl-2-pyridinyl)amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[2-fluoro-6-hydroxy-4-[[(5-propan-2-yl-2-pyridinyl)amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is CC(C)c1ccc(NCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)nc1.
What is the InChIKey of 5-[2-fluoro-6-hydroxy-4-[[(5-propan-2-yl-2-pyridinyl)amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is WBBOUYWBKXGCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O4S/c1-10(2)12-3-4-15(20-8-12)19-7-11-5-13(18)17(14(23)6-11)22-9-16(24)21-27(22,25)26/h3-6,8,10,23H,7,9H2,1-2H3,(H,19,20)(H,21,24).
What are the key properties of 5-[2-fluoro-6-hydroxy-4-[[(5-propan-2-yl-2-pyridinyl)amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[2-fluoro-6-hydroxy-4-[[(5-propan-2-yl-2-pyridinyl)amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 394.43 g/mol, XLogP of 1.84, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-6-hydroxy-4-[[(5-propan-2-yl-2-pyridinyl)amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 171565004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).