5-[[4-(1,1-dihydroxy-4-oxo-1,2,5-thiadiazolidin-2-yl)-3-fluoro-5-hydroxyphenyl]methylamino]-2-methylpyridine-3-carbonitrile

C16H16FN5O4S — CID 174716511

IUPAC5-[[4-(1,1-dihydroxy-4-oxo-1,2,5-thiadiazolidin-2-yl)-3-fluoro-5-hydroxyphenyl]methylamino]-2-methylpyridine-3-carbonitrile
SMILESCc1ncc(NCc2cc(O)c(N3CC(=O)NS3(O)O)c(F)c2)cc1C#N
InChIInChI=1S/C16H16FN5O4S/c1-9-11(5-18)4-12(7-19-9)20-6-10-2-13(17)16(14(23)3-10)22-8-15(24)21-27(22,25)26/h2-4,7,20,23,25-26H,6,8H2,1H3,(H,21,24)
InChIKeyWKDXNFZQGIYLNK-UHFFFAOYSA-N
MW393.40 g/mol
LogP2.24
Rot. Bonds4

About 5-[[4-(1,1-dihydroxy-4-oxo-1,2,5-thiadiazolidin-2-yl)-3-fluoro-5-hydroxyphenyl]methylamino]-2-methylpyridine-3-carbonitrile

5-[[4-(1,1-dihydroxy-4-oxo-1,2,5-thiadiazolidin-2-yl)-3-fluoro-5-hydroxyphenyl]methylamino]-2-methylpyridine-3-carbonitrile (PubChem CID 174716511) has the molecular formula C16H16FN5O4S and a molecular weight of 393.40 g/mol. Its IUPAC name is 5-[[4-(1,1-dihydroxy-4-oxo-1,2,5-thiadiazolidin-2-yl)-3-fluoro-5-hydroxyphenyl]methylamino]-2-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[[4-(1,1-dihydroxy-4-oxo-1,2,5-thiadiazolidin-2-yl)-3-fluoro-5-hydroxyphenyl]methylamino]-2-methylpyridine-3-carbonitrile
PubChem CID174716511
Molecular FormulaC16H16FN5O4S
Molecular Weight393.40 g/mol
Exact Mass393.09
IUPAC Name5-[[4-(1,1-dihydroxy-4-oxo-1,2,5-thiadiazolidin-2-yl)-3-fluoro-5-hydroxyphenyl]methylamino]-2-methylpyridine-3-carbonitrile
SMILESCc1ncc(NCc2cc(O)c(N3CC(=O)NS3(O)O)c(F)c2)cc1C#N
InChIInChI=1S/C16H16FN5O4S/c1-9-11(5-18)4-12(7-19-9)20-6-10-2-13(17)16(14(23)3-10)22-8-15(24)21-27(22,25)26/h2-4,7,20,23,25-26H,6,8H2,1H3,(H,21,24)
InChIKeyWKDXNFZQGIYLNK-UHFFFAOYSA-N
XLogP2.24
TPSA141.74 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 52.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(1,1-dihydroxy-4-oxo-1,2,5-thiadiazolidin-2-yl)-3-fluoro-5-hydroxyphenyl]methylamino]-2-methylpyridine-3-carbonitrile?
The IUPAC name of 5-[[4-(1,1-dihydroxy-4-oxo-1,2,5-thiadiazolidin-2-yl)-3-fluoro-5-hydroxyphenyl]methylamino]-2-methylpyridine-3-carbonitrile (CID 174716511) is 5-[[4-(1,1-dihydroxy-4-oxo-1,2,5-thiadiazolidin-2-yl)-3-fluoro-5-hydroxyphenyl]methylamino]-2-methylpyridine-3-carbonitrile.
What is the SMILES notation for 5-[[4-(1,1-dihydroxy-4-oxo-1,2,5-thiadiazolidin-2-yl)-3-fluoro-5-hydroxyphenyl]methylamino]-2-methylpyridine-3-carbonitrile?
The canonical SMILES for 5-[[4-(1,1-dihydroxy-4-oxo-1,2,5-thiadiazolidin-2-yl)-3-fluoro-5-hydroxyphenyl]methylamino]-2-methylpyridine-3-carbonitrile is Cc1ncc(NCc2cc(O)c(N3CC(=O)NS3(O)O)c(F)c2)cc1C#N.
What is the InChIKey of 5-[[4-(1,1-dihydroxy-4-oxo-1,2,5-thiadiazolidin-2-yl)-3-fluoro-5-hydroxyphenyl]methylamino]-2-methylpyridine-3-carbonitrile?
The InChIKey is WKDXNFZQGIYLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5O4S/c1-9-11(5-18)4-12(7-19-9)20-6-10-2-13(17)16(14(23)3-10)22-8-15(24)21-27(22,25)26/h2-4,7,20,23,25-26H,6,8H2,1H3,(H,21,24).
What are the key properties of 5-[[4-(1,1-dihydroxy-4-oxo-1,2,5-thiadiazolidin-2-yl)-3-fluoro-5-hydroxyphenyl]methylamino]-2-methylpyridine-3-carbonitrile?
5-[[4-(1,1-dihydroxy-4-oxo-1,2,5-thiadiazolidin-2-yl)-3-fluoro-5-hydroxyphenyl]methylamino]-2-methylpyridine-3-carbonitrile has a molecular weight of 393.40 g/mol, XLogP of 2.24, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(1,1-dihydroxy-4-oxo-1,2,5-thiadiazolidin-2-yl)-3-fluoro-5-hydroxyphenyl]methylamino]-2-methylpyridine-3-carbonitrile is sourced from PubChem (CID 174716511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).