6-(2-fluoro-4-iodoanilino)-7-[hydroxy-(2-hydroxyethoxyamino)methyl]-5-methyl-[1,3]thiazolo[4,5-c]pyridin-4-one

C16H16FIN4O4S — CID 126592379

IUPAC6-(2-fluoro-4-iodoanilino)-7-[hydroxy-(2-hydroxyethoxyamino)methyl]-5-methyl-[1,3]thiazolo[4,5-c]pyridin-4-one
SMILESCn1c(Nc2ccc(I)cc2F)c(C(O)NOCCO)c2scnc2c1=O
InChIInChI=1S/C16H16FIN4O4S/c1-22-14(20-10-3-2-8(18)6-9(10)17)11(15(24)21-26-5-4-23)13-12(16(22)25)19-7-27-13/h2-3,6-7,15,20-21,23-24H,4-5H2,1H3
InChIKeyTUBYGNYMARTULE-UHFFFAOYSA-N
MW506.30 g/mol
LogP1.99
Rot. Bonds7

About 6-(2-fluoro-4-iodoanilino)-7-[hydroxy-(2-hydroxyethoxyamino)methyl]-5-methyl-[1,3]thiazolo[4,5-c]pyridin-4-one

6-(2-fluoro-4-iodoanilino)-7-[hydroxy-(2-hydroxyethoxyamino)methyl]-5-methyl-[1,3]thiazolo[4,5-c]pyridin-4-one (PubChem CID 126592379) has the molecular formula C16H16FIN4O4S and a molecular weight of 506.30 g/mol. Its IUPAC name is 6-(2-fluoro-4-iodoanilino)-7-[hydroxy-(2-hydroxyethoxyamino)methyl]-5-methyl-[1,3]thiazolo[4,5-c]pyridin-4-one.

Molecular Properties

Compound Name6-(2-fluoro-4-iodoanilino)-7-[hydroxy-(2-hydroxyethoxyamino)methyl]-5-methyl-[1,3]thiazolo[4,5-c]pyridin-4-one
PubChem CID126592379
Molecular FormulaC16H16FIN4O4S
Molecular Weight506.30 g/mol
Exact Mass505.99
IUPAC Name6-(2-fluoro-4-iodoanilino)-7-[hydroxy-(2-hydroxyethoxyamino)methyl]-5-methyl-[1,3]thiazolo[4,5-c]pyridin-4-one
SMILESCn1c(Nc2ccc(I)cc2F)c(C(O)NOCCO)c2scnc2c1=O
InChIInChI=1S/C16H16FIN4O4S/c1-22-14(20-10-3-2-8(18)6-9(10)17)11(15(24)21-26-5-4-23)13-12(16(22)25)19-7-27-13/h2-3,6-7,15,20-21,23-24H,4-5H2,1H3
InChIKeyTUBYGNYMARTULE-UHFFFAOYSA-N
XLogP1.99
TPSA108.64 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.30
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[[5-fluoro-2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-hydroxymethyl]amino]oxyethanol
CID 163448677
6-(2-fluoro-4-iodoanilino)-7-[(2-hydroxyethoxyamino)methoxymethyl]-2,5-dimethyl-[1,3]oxazolo[4,5-c]pyridin-4-one
CID 126592633
6-(2-fluoro-4-iodoanilino)-7-[hydroxy-[[(2S)-1-hydroxypropan-2-yl]oxyamino]methyl]-5-methylfuro[3,2-c]pyridin-4-one
CID 126592413
5-acetyl-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methylpyrrole-3-carboxamide
CID 24784164
6-(2-fluoro-4-iodoanilino)-7-[hydroxy-[(1-hydroxy-2-methylpropan-2-yl)oxyamino]methyl]-5-methylfuro[3,2-c]pyridin-4-one
CID 126592353
1-[5-(2-fluoro-4-iodoanilino)-4-[2-(2-hydroxyethoxyamino)cyclopropyl]-1,3-dimethylpyrrol-2-yl]ethanone
CID 143666929
N-[(3S)-3,4-dihydroxybutoxy]-4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide
CID 25108961
5-acetyl-N-(2,3-dihydroxypropoxy)-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxamide
CID 74402613
N-(2-ethenoxyethoxy)-6-(2-fluoro-4-iodoanilino)-5-methyl-4-oxothieno[3,2-c]pyridine-7-carboxamide
CID 86671098
5-acetyl-N-(2,3-dihydroxypropoxy)-4-fluoro-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxamide
CID 74403119
6-(2-fluoro-4-iodoanilino)-5-methyl-2-methylsulfanyl-4-oxo-[1,3]thiazolo[5,4-c]pyridine-7-carboxylic acid
CID 67512258
4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methyl-6-oxopyridine-3-carboxamide
CID 11213014

Frequently Asked Questions

What is the IUPAC name of 6-(2-fluoro-4-iodoanilino)-7-[hydroxy-(2-hydroxyethoxyamino)methyl]-5-methyl-[1,3]thiazolo[4,5-c]pyridin-4-one?
The IUPAC name of 6-(2-fluoro-4-iodoanilino)-7-[hydroxy-(2-hydroxyethoxyamino)methyl]-5-methyl-[1,3]thiazolo[4,5-c]pyridin-4-one (CID 126592379) is 6-(2-fluoro-4-iodoanilino)-7-[hydroxy-(2-hydroxyethoxyamino)methyl]-5-methyl-[1,3]thiazolo[4,5-c]pyridin-4-one.
What is the SMILES notation for 6-(2-fluoro-4-iodoanilino)-7-[hydroxy-(2-hydroxyethoxyamino)methyl]-5-methyl-[1,3]thiazolo[4,5-c]pyridin-4-one?
The canonical SMILES for 6-(2-fluoro-4-iodoanilino)-7-[hydroxy-(2-hydroxyethoxyamino)methyl]-5-methyl-[1,3]thiazolo[4,5-c]pyridin-4-one is Cn1c(Nc2ccc(I)cc2F)c(C(O)NOCCO)c2scnc2c1=O.
What is the InChIKey of 6-(2-fluoro-4-iodoanilino)-7-[hydroxy-(2-hydroxyethoxyamino)methyl]-5-methyl-[1,3]thiazolo[4,5-c]pyridin-4-one?
The InChIKey is TUBYGNYMARTULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FIN4O4S/c1-22-14(20-10-3-2-8(18)6-9(10)17)11(15(24)21-26-5-4-23)13-12(16(22)25)19-7-27-13/h2-3,6-7,15,20-21,23-24H,4-5H2,1H3.
What are the key properties of 6-(2-fluoro-4-iodoanilino)-7-[hydroxy-(2-hydroxyethoxyamino)methyl]-5-methyl-[1,3]thiazolo[4,5-c]pyridin-4-one?
6-(2-fluoro-4-iodoanilino)-7-[hydroxy-(2-hydroxyethoxyamino)methyl]-5-methyl-[1,3]thiazolo[4,5-c]pyridin-4-one has a molecular weight of 506.30 g/mol, XLogP of 1.99, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluoro-4-iodoanilino)-7-[hydroxy-(2-hydroxyethoxyamino)methyl]-5-methyl-[1,3]thiazolo[4,5-c]pyridin-4-one is sourced from PubChem (CID 126592379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).