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

C17H12ClN5O3S — CID 135469715

IUPACN-[(E)-[1-(3-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide
SMILESO=C(N/N=C/c1c(O)n(-c2cccc(Cl)c2)c(=S)[nH]c1=O)c1ccncc1
InChIInChI=1S/C17H12ClN5O3S/c18-11-2-1-3-12(8-11)23-16(26)13(15(25)21-17(23)27)9-20-22-14(24)10-4-6-19-7-5-10/h1-9,26H,(H,22,24)(H,21,25,27)/b20-9+
InChIKeyCBBRCIQYZMLWEZ-AWQFTUOYSA-N
MW401.84 g/mol
LogP2.41
Rot. Bonds4

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

N-[(E)-[1-(3-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide (PubChem CID 135469715) has the molecular formula C17H12ClN5O3S and a molecular weight of 401.84 g/mol. Its IUPAC name is N-[(E)-[1-(3-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-[1-(3-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide
PubChem CID135469715
Molecular FormulaC17H12ClN5O3S
Molecular Weight401.84 g/mol
Exact Mass401.03
IUPAC NameN-[(E)-[1-(3-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide
SMILESO=C(N/N=C/c1c(O)n(-c2cccc(Cl)c2)c(=S)[nH]c1=O)c1ccncc1
InChIInChI=1S/C17H12ClN5O3S/c18-11-2-1-3-12(8-11)23-16(26)13(15(25)21-17(23)27)9-20-22-14(24)10-4-6-19-7-5-10/h1-9,26H,(H,22,24)(H,21,25,27)/b20-9+
InChIKeyCBBRCIQYZMLWEZ-AWQFTUOYSA-N
XLogP2.41
TPSA112.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.84
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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)-[1-(3-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzamide
CID 135420801
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-(4-propan-2-ylphenyl)pyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide
CID 135451611
N-[(E)-(4-hydroxy-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]pyridine-4-carboxamide
CID 135420822
N-[(Z)-[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide
CID 135956875
1-(3-chlorophenyl)-6-hydroxy-2-sulfanylidene-5-[(2-sulfanylphenyl)iminomethyl]pyrimidin-4-one
CID 5201992
[[6-hydroxy-1-(3-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]urea
CID 2024298
N-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]pyridine-4-carboxamide
CID 3351053
N-[(E)-(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]pyridine-3-carboxamide
CID 135733865
1-(3-chlorophenyl)-6-hydroxy-5-[(E)-morpholin-4-yliminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 135485069
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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-(3-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide?
The IUPAC name of N-[(E)-[1-(3-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide (CID 135469715) is N-[(E)-[1-(3-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide.
What is the SMILES notation for N-[(E)-[1-(3-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide?
The canonical SMILES for N-[(E)-[1-(3-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide is O=C(N/N=C/c1c(O)n(-c2cccc(Cl)c2)c(=S)[nH]c1=O)c1ccncc1.
What is the InChIKey of N-[(E)-[1-(3-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide?
The InChIKey is CBBRCIQYZMLWEZ-AWQFTUOYSA-N. The full InChI is InChI=1S/C17H12ClN5O3S/c18-11-2-1-3-12(8-11)23-16(26)13(15(25)21-17(23)27)9-20-22-14(24)10-4-6-19-7-5-10/h1-9,26H,(H,22,24)(H,21,25,27)/b20-9+.
What are the key properties of N-[(E)-[1-(3-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide?
N-[(E)-[1-(3-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide has a molecular weight of 401.84 g/mol, XLogP of 2.41, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-(3-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide is sourced from PubChem (CID 135469715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).