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

C18H13ClN4O3S — CID 135420801

IUPACN-[(E)-[1-(3-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzamide
SMILESO=C(N/N=C/c1c(O)n(-c2cccc(Cl)c2)c(=S)[nH]c1=O)c1ccccc1
InChIInChI=1S/C18H13ClN4O3S/c19-12-7-4-8-13(9-12)23-17(26)14(16(25)21-18(23)27)10-20-22-15(24)11-5-2-1-3-6-11/h1-10,26H,(H,22,24)(H,21,25,27)/b20-10+
InChIKeyMABJMXZSQJAMES-KEBDBYFISA-N
MW400.85 g/mol
LogP3.02
Rot. Bonds4

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

N-[(E)-[1-(3-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzamide (PubChem CID 135420801) has the molecular formula C18H13ClN4O3S and a molecular weight of 400.85 g/mol. Its IUPAC name is N-[(E)-[1-(3-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzamide.

Molecular Properties

Compound NameN-[(E)-[1-(3-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzamide
PubChem CID135420801
Molecular FormulaC18H13ClN4O3S
Molecular Weight400.85 g/mol
Exact Mass400.04
IUPAC NameN-[(E)-[1-(3-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzamide
SMILESO=C(N/N=C/c1c(O)n(-c2cccc(Cl)c2)c(=S)[nH]c1=O)c1ccccc1
InChIInChI=1S/C18H13ClN4O3S/c19-12-7-4-8-13(9-12)23-17(26)14(16(25)21-18(23)27)10-20-22-15(24)11-5-2-1-3-6-11/h1-10,26H,(H,22,24)(H,21,25,27)/b20-10+
InChIKeyMABJMXZSQJAMES-KEBDBYFISA-N
XLogP3.02
TPSA99.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.85
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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]pyridine-4-carboxamide
CID 135469715
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-[(E)-(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]pyridine-3-carboxamide
CID 135733865
N-[(Z)-[1-(2-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide
CID 137289259
1-(3-chlorophenyl)-6-hydroxy-5-[(E)-morpholin-4-yliminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 135485069
N-[[1-(2-fluorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzamide
CID 5131295
N-[(E)-[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzamide
CID 135469735
N-[(E)-(1-benzyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]benzamide
CID 135421017
N-[(E)-(4-hydroxy-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]pyridine-4-carboxamide
CID 135420822
1-(3-chloro-4-fluorophenyl)-5-[(2-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 4033877
1-(4-chlorophenyl)-5-(2,2-diphenylethenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 91020063

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-(3-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzamide?
The IUPAC name of N-[(E)-[1-(3-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzamide (CID 135420801) is N-[(E)-[1-(3-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzamide.
What is the SMILES notation for N-[(E)-[1-(3-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzamide?
The canonical SMILES for N-[(E)-[1-(3-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzamide is O=C(N/N=C/c1c(O)n(-c2cccc(Cl)c2)c(=S)[nH]c1=O)c1ccccc1.
What is the InChIKey of N-[(E)-[1-(3-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzamide?
The InChIKey is MABJMXZSQJAMES-KEBDBYFISA-N. The full InChI is InChI=1S/C18H13ClN4O3S/c19-12-7-4-8-13(9-12)23-17(26)14(16(25)21-18(23)27)10-20-22-15(24)11-5-2-1-3-6-11/h1-10,26H,(H,22,24)(H,21,25,27)/b20-10+.
What are the key properties of N-[(E)-[1-(3-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzamide?
N-[(E)-[1-(3-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzamide has a molecular weight of 400.85 g/mol, XLogP of 3.02, 4 rotatable bonds, 3 hydrogen bond donors, and 6 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]benzamide is sourced from PubChem (CID 135420801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).