N-[(E)-(4-hydroxy-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]pyridine-4-carboxamide

C23H17N5O3S — CID 135420822

IUPACN-[(E)-(4-hydroxy-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]pyridine-4-carboxamide
SMILESO=C(N/N=C/c1c(O)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O)c1ccncc1
InChIInChI=1S/C23H17N5O3S/c29-20(16-11-13-24-14-12-16)26-25-15-19-21(30)27(17-7-3-1-4-8-17)23(32)28(22(19)31)18-9-5-2-6-10-18/h1-15,30H,(H,26,29)/b25-15+
InChIKeyHJBJJTXAXLCPII-MFKUBSTISA-N
MW443.49 g/mol
LogP3.22
Rot. Bonds5

About N-[(E)-(4-hydroxy-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]pyridine-4-carboxamide

N-[(E)-(4-hydroxy-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]pyridine-4-carboxamide (PubChem CID 135420822) has the molecular formula C23H17N5O3S and a molecular weight of 443.49 g/mol. Its IUPAC name is N-[(E)-(4-hydroxy-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-(4-hydroxy-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]pyridine-4-carboxamide
PubChem CID135420822
Molecular FormulaC23H17N5O3S
Molecular Weight443.49 g/mol
Exact Mass443.11
IUPAC NameN-[(E)-(4-hydroxy-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]pyridine-4-carboxamide
SMILESO=C(N/N=C/c1c(O)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O)c1ccncc1
InChIInChI=1S/C23H17N5O3S/c29-20(16-11-13-24-14-12-16)26-25-15-19-21(30)27(17-7-3-1-4-8-17)23(32)28(22(19)31)18-9-5-2-6-10-18/h1-15,30H,(H,26,29)/b25-15+
InChIKeyHJBJJTXAXLCPII-MFKUBSTISA-N
XLogP3.22
TPSA101.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(6-hydroxy-1-methyl-4-oxo-3-phenyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]pyridine-4-carboxamide
CID 135450467
N-[(Z)-[4-hydroxy-1,3-bis(2-methylphenyl)-6-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide
CID 135959337
N-[(E)-[1-(3-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide
CID 135469715
N-[(E)-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzamide
CID 135432776
N-[(Z)-[1-(2-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide
CID 137289259
N-[(E)-(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]pyridine-3-carboxamide
CID 135733865
N-[(Z)-[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide
CID 135956875
N-[(E)-[6-hydroxy-2,4-dioxo-1-(4-propan-2-ylphenyl)pyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide
CID 135451611
N-[(E)-[1-(3-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzamide
CID 135420801
N-[[4-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl]methylideneamino]pyridine-4-carboxamide
CID 1101714
6-hydroxy-5-(naphthalen-1-yliminomethyl)-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one
CID 4190226
2-hydroxy-N-[(Z)-[4-hydroxy-1,3-bis(2-methoxyphenyl)-6-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzamide
CID 135650693

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-hydroxy-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]pyridine-4-carboxamide?
The IUPAC name of N-[(E)-(4-hydroxy-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]pyridine-4-carboxamide (CID 135420822) is N-[(E)-(4-hydroxy-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]pyridine-4-carboxamide.
What is the SMILES notation for N-[(E)-(4-hydroxy-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]pyridine-4-carboxamide?
The canonical SMILES for N-[(E)-(4-hydroxy-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]pyridine-4-carboxamide is O=C(N/N=C/c1c(O)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O)c1ccncc1.
What is the InChIKey of N-[(E)-(4-hydroxy-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]pyridine-4-carboxamide?
The InChIKey is HJBJJTXAXLCPII-MFKUBSTISA-N. The full InChI is InChI=1S/C23H17N5O3S/c29-20(16-11-13-24-14-12-16)26-25-15-19-21(30)27(17-7-3-1-4-8-17)23(32)28(22(19)31)18-9-5-2-6-10-18/h1-15,30H,(H,26,29)/b25-15+.
What are the key properties of N-[(E)-(4-hydroxy-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]pyridine-4-carboxamide?
N-[(E)-(4-hydroxy-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]pyridine-4-carboxamide has a molecular weight of 443.49 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-hydroxy-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]pyridine-4-carboxamide is sourced from PubChem (CID 135420822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).