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

C15H15FN4O4S — CID 171564991

IUPAC5-[2-fluoro-6-hydroxy-4-[[(3-methyl-2-pyridinyl)amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCc1cccnc1NCc1cc(O)c(N2CC(=O)NS2(=O)=O)c(F)c1
InChIInChI=1S/C15H15FN4O4S/c1-9-3-2-4-17-15(9)18-7-10-5-11(16)14(12(21)6-10)20-8-13(22)19-25(20,23)24/h2-6,21H,7-8H2,1H3,(H,17,18)(H,19,22)
InChIKeyOTCKYLJPZAAIAB-UHFFFAOYSA-N
MW366.37 g/mol
LogP1.03
Rot. Bonds4

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

5-[2-fluoro-6-hydroxy-4-[[(3-methyl-2-pyridinyl)amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 171564991) has the molecular formula C15H15FN4O4S and a molecular weight of 366.37 g/mol. Its IUPAC name is 5-[2-fluoro-6-hydroxy-4-[[(3-methyl-2-pyridinyl)amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[2-fluoro-6-hydroxy-4-[[(3-methyl-2-pyridinyl)amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID171564991
Molecular FormulaC15H15FN4O4S
Molecular Weight366.37 g/mol
Exact Mass366.08
IUPAC Name5-[2-fluoro-6-hydroxy-4-[[(3-methyl-2-pyridinyl)amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCc1cccnc1NCc1cc(O)c(N2CC(=O)NS2(=O)=O)c(F)c1
InChIInChI=1S/C15H15FN4O4S/c1-9-3-2-4-17-15(9)18-7-10-5-11(16)14(12(21)6-10)20-8-13(22)19-25(20,23)24/h2-6,21H,7-8H2,1H3,(H,17,18)(H,19,22)
InChIKeyOTCKYLJPZAAIAB-UHFFFAOYSA-N
XLogP1.03
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 51.03
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-[[(3-methyl-2-pyridinyl)amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[2-fluoro-6-hydroxy-4-[[(3-methyl-2-pyridinyl)amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 171564991) is 5-[2-fluoro-6-hydroxy-4-[[(3-methyl-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-[[(3-methyl-2-pyridinyl)amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[2-fluoro-6-hydroxy-4-[[(3-methyl-2-pyridinyl)amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is Cc1cccnc1NCc1cc(O)c(N2CC(=O)NS2(=O)=O)c(F)c1.
What is the InChIKey of 5-[2-fluoro-6-hydroxy-4-[[(3-methyl-2-pyridinyl)amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is OTCKYLJPZAAIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN4O4S/c1-9-3-2-4-17-15(9)18-7-10-5-11(16)14(12(21)6-10)20-8-13(22)19-25(20,23)24/h2-6,21H,7-8H2,1H3,(H,17,18)(H,19,22).
What are the key properties of 5-[2-fluoro-6-hydroxy-4-[[(3-methyl-2-pyridinyl)amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[2-fluoro-6-hydroxy-4-[[(3-methyl-2-pyridinyl)amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 366.37 g/mol, XLogP of 1.03, 4 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-[[(3-methyl-2-pyridinyl)amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 171564991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).