N-[1-(2-fluoro-6-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-2-pyridin-2-yl-1,3-thiazole-4-carboxamide

C23H18FN5O2S — CID 143708770

IUPACN-[1-(2-fluoro-6-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-2-pyridin-2-yl-1,3-thiazole-4-carboxamide
SMILES[H]/N=C(/CC(NC(=O)c1csc(-c2ccccn2)n1)c1c(O)cccc1F)c1cccnc1
InChIInChI=1S/C23H18FN5O2S/c24-15-6-3-8-20(30)21(15)18(11-16(25)14-5-4-9-26-12-14)28-22(31)19-13-32-23(29-19)17-7-1-2-10-27-17/h1-10,12-13,18,25,30H,11H2,(H,28,31)/b25-16-
InChIKeyVIBSUHWGXFJESJ-XYGWBWBKSA-N
MW447.50 g/mol
LogP4.37
Rot. Bonds7

About N-[1-(2-fluoro-6-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-2-pyridin-2-yl-1,3-thiazole-4-carboxamide

N-[1-(2-fluoro-6-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-2-pyridin-2-yl-1,3-thiazole-4-carboxamide (PubChem CID 143708770) has the molecular formula C23H18FN5O2S and a molecular weight of 447.50 g/mol. Its IUPAC name is N-[1-(2-fluoro-6-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-2-pyridin-2-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(2-fluoro-6-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-2-pyridin-2-yl-1,3-thiazole-4-carboxamide
PubChem CID143708770
Molecular FormulaC23H18FN5O2S
Molecular Weight447.50 g/mol
Exact Mass447.12
IUPAC NameN-[1-(2-fluoro-6-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-2-pyridin-2-yl-1,3-thiazole-4-carboxamide
SMILES[H]/N=C(/CC(NC(=O)c1csc(-c2ccccn2)n1)c1c(O)cccc1F)c1cccnc1
InChIInChI=1S/C23H18FN5O2S/c24-15-6-3-8-20(30)21(15)18(11-16(25)14-5-4-9-26-12-14)28-22(31)19-13-32-23(29-19)17-7-1-2-10-27-17/h1-10,12-13,18,25,30H,11H2,(H,28,31)/b25-16-
InChIKeyVIBSUHWGXFJESJ-XYGWBWBKSA-N
XLogP4.37
TPSA111.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-fluoro-6-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-2-pyridin-2-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[1-(2-fluoro-6-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-2-pyridin-2-yl-1,3-thiazole-4-carboxamide (CID 143708770) is N-[1-(2-fluoro-6-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-2-pyridin-2-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[1-(2-fluoro-6-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-2-pyridin-2-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[1-(2-fluoro-6-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-2-pyridin-2-yl-1,3-thiazole-4-carboxamide is [H]/N=C(/CC(NC(=O)c1csc(-c2ccccn2)n1)c1c(O)cccc1F)c1cccnc1.
What is the InChIKey of N-[1-(2-fluoro-6-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-2-pyridin-2-yl-1,3-thiazole-4-carboxamide?
The InChIKey is VIBSUHWGXFJESJ-XYGWBWBKSA-N. The full InChI is InChI=1S/C23H18FN5O2S/c24-15-6-3-8-20(30)21(15)18(11-16(25)14-5-4-9-26-12-14)28-22(31)19-13-32-23(29-19)17-7-1-2-10-27-17/h1-10,12-13,18,25,30H,11H2,(H,28,31)/b25-16-.
What are the key properties of N-[1-(2-fluoro-6-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-2-pyridin-2-yl-1,3-thiazole-4-carboxamide?
N-[1-(2-fluoro-6-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-2-pyridin-2-yl-1,3-thiazole-4-carboxamide has a molecular weight of 447.50 g/mol, XLogP of 4.37, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-fluoro-6-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-2-pyridin-2-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 143708770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).