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

C16H17FN4O4S — CID 171565036

IUPAC5-[4-[[(4-ethyl-2-pyridinyl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCCc1ccnc(NCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)c1
InChIInChI=1S/C16H17FN4O4S/c1-2-10-3-4-18-14(7-10)19-8-11-5-12(17)16(13(22)6-11)21-9-15(23)20-26(21,24)25/h3-7,22H,2,8-9H2,1H3,(H,18,19)(H,20,23)
InChIKeyQQQJPRYYBCWSCF-UHFFFAOYSA-N
MW380.40 g/mol
LogP1.28
Rot. Bonds5

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

5-[4-[[(4-ethyl-2-pyridinyl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 171565036) has the molecular formula C16H17FN4O4S and a molecular weight of 380.40 g/mol. Its IUPAC name is 5-[4-[[(4-ethyl-2-pyridinyl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[4-[[(4-ethyl-2-pyridinyl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID171565036
Molecular FormulaC16H17FN4O4S
Molecular Weight380.40 g/mol
Exact Mass380.10
IUPAC Name5-[4-[[(4-ethyl-2-pyridinyl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCCc1ccnc(NCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)c1
InChIInChI=1S/C16H17FN4O4S/c1-2-10-3-4-18-14(7-10)19-8-11-5-12(17)16(13(22)6-11)21-9-15(23)20-26(21,24)25/h3-7,22H,2,8-9H2,1H3,(H,18,19)(H,20,23)
InChIKeyQQQJPRYYBCWSCF-UHFFFAOYSA-N
XLogP1.28
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

6-[[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methylamino]-4-methylpyridine-3-carbonitrile
CID 171564997
5-[4-[[(6-cyclopropyl-3-pyridinyl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 171755518
5-[2-fluoro-6-hydroxy-4-[[[(3R)-1-methylsulfinylpiperidin-3-yl]amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 170052861
5-[2-fluoro-6-hydroxy-4-[[(6-oxopiperidin-2-yl)amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 171990974
5-[4-[[[(3S)-1-acetylpiperidin-3-yl]amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 169119953
5-[4-[2-(1,3-dihydroisoindol-2-yl)ethyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 169242184
5-(2-fluoro-6-hydroxy-4-pyridin-4-ylphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 169119922
5-[4-[2-(4-ethylpiperidin-1-yl)ethyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 169242252
5-[4-[(4-aminopyrimidin-2-yl)amino]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 170405995
5-[4-[(3-aminopyrrolidin-1-yl)methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 169242059
5-[4-[2-(6-azaspiro[2.5]octan-6-yl)ethyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 169242149
5-[2-fluoro-6-[(4-methoxyphenyl)methoxy]-4-[(1,3-thiazol-2-ylamino)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 171764128

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(4-ethyl-2-pyridinyl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[4-[[(4-ethyl-2-pyridinyl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 171565036) is 5-[4-[[(4-ethyl-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-[[(4-ethyl-2-pyridinyl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[4-[[(4-ethyl-2-pyridinyl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is CCc1ccnc(NCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)c1.
What is the InChIKey of 5-[4-[[(4-ethyl-2-pyridinyl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is QQQJPRYYBCWSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4O4S/c1-2-10-3-4-18-14(7-10)19-8-11-5-12(17)16(13(22)6-11)21-9-15(23)20-26(21,24)25/h3-7,22H,2,8-9H2,1H3,(H,18,19)(H,20,23).
What are the key properties of 5-[4-[[(4-ethyl-2-pyridinyl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[4-[[(4-ethyl-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 1.28, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(4-ethyl-2-pyridinyl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 171565036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).