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

C16H17FN4O4S — CID 171755541

IUPAC5-[4-[[(2,4-dimethyl-3-pyridinyl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCc1ccnc(C)c1NCc1cc(O)c(N2CC(=O)NS2(=O)=O)c(F)c1
InChIInChI=1S/C16H17FN4O4S/c1-9-3-4-18-10(2)15(9)19-7-11-5-12(17)16(13(22)6-11)21-8-14(23)20-26(21,24)25/h3-6,19,22H,7-8H2,1-2H3,(H,20,23)
InChIKeyWJTHXVLKIFLYRE-UHFFFAOYSA-N
MW380.40 g/mol
LogP1.34
Rot. Bonds4

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

5-[4-[[(2,4-dimethyl-3-pyridinyl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 171755541) has the molecular formula C16H17FN4O4S and a molecular weight of 380.40 g/mol. Its IUPAC name is 5-[4-[[(2,4-dimethyl-3-pyridinyl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[4-[[(2,4-dimethyl-3-pyridinyl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID171755541
Molecular FormulaC16H17FN4O4S
Molecular Weight380.40 g/mol
Exact Mass380.10
IUPAC Name5-[4-[[(2,4-dimethyl-3-pyridinyl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCc1ccnc(C)c1NCc1cc(O)c(N2CC(=O)NS2(=O)=O)c(F)c1
InChIInChI=1S/C16H17FN4O4S/c1-9-3-4-18-10(2)15(9)19-7-11-5-12(17)16(13(22)6-11)21-8-14(23)20-26(21,24)25/h3-6,19,22H,7-8H2,1-2H3,(H,20,23)
InChIKeyWJTHXVLKIFLYRE-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-[[(2,4-dimethyl-3-pyridinyl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[4-[[(2,4-dimethyl-3-pyridinyl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 171755541) is 5-[4-[[(2,4-dimethyl-3-pyridinyl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[4-[[(2,4-dimethyl-3-pyridinyl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[4-[[(2,4-dimethyl-3-pyridinyl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is Cc1ccnc(C)c1NCc1cc(O)c(N2CC(=O)NS2(=O)=O)c(F)c1.
What is the InChIKey of 5-[4-[[(2,4-dimethyl-3-pyridinyl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is WJTHXVLKIFLYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4O4S/c1-9-3-4-18-10(2)15(9)19-7-11-5-12(17)16(13(22)6-11)21-8-14(23)20-26(21,24)25/h3-6,19,22H,7-8H2,1-2H3,(H,20,23).
What are the key properties of 5-[4-[[(2,4-dimethyl-3-pyridinyl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[4-[[(2,4-dimethyl-3-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-[[(2,4-dimethyl-3-pyridinyl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 171755541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).