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

C16H17FN4O4S — CID 171565033

IUPAC5-[4-[[(3,5-dimethyl-2-pyridinyl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCc1cnc(NCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)c(C)c1
InChIInChI=1S/C16H17FN4O4S/c1-9-3-10(2)16(18-6-9)19-7-11-4-12(17)15(13(22)5-11)21-8-14(23)20-26(21,24)25/h3-6,22H,7-8H2,1-2H3,(H,18,19)(H,20,23)
InChIKeyPMXOENPIVVRHFF-UHFFFAOYSA-N
MW380.40 g/mol
LogP1.34
Rot. Bonds4

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

5-[4-[[(3,5-dimethyl-2-pyridinyl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 171565033) has the molecular formula C16H17FN4O4S and a molecular weight of 380.40 g/mol. Its IUPAC name is 5-[4-[[(3,5-dimethyl-2-pyridinyl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[4-[[(3,5-dimethyl-2-pyridinyl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID171565033
Molecular FormulaC16H17FN4O4S
Molecular Weight380.40 g/mol
Exact Mass380.10
IUPAC Name5-[4-[[(3,5-dimethyl-2-pyridinyl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCc1cnc(NCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)c(C)c1
InChIInChI=1S/C16H17FN4O4S/c1-9-3-10(2)16(18-6-9)19-7-11-4-12(17)15(13(22)5-11)21-8-14(23)20-26(21,24)25/h3-6,22H,7-8H2,1-2H3,(H,18,19)(H,20,23)
InChIKeyPMXOENPIVVRHFF-UHFFFAOYSA-N
XLogP1.34
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(3,5-dimethyl-2-pyridinyl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[4-[[(3,5-dimethyl-2-pyridinyl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 171565033) is 5-[4-[[(3,5-dimethyl-2-pyridinyl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[4-[[(3,5-dimethyl-2-pyridinyl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[4-[[(3,5-dimethyl-2-pyridinyl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is Cc1cnc(NCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)c(C)c1.
What is the InChIKey of 5-[4-[[(3,5-dimethyl-2-pyridinyl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is PMXOENPIVVRHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4O4S/c1-9-3-10(2)16(18-6-9)19-7-11-4-12(17)15(13(22)5-11)21-8-14(23)20-26(21,24)25/h3-6,22H,7-8H2,1-2H3,(H,18,19)(H,20,23).
What are the key properties of 5-[4-[[(3,5-dimethyl-2-pyridinyl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[4-[[(3,5-dimethyl-2-pyridinyl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 380.40 g/mol, XLogP of 1.34, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(3,5-dimethyl-2-pyridinyl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 171565033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).