5-[(3-chloro-4-methoxyphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one

C18H13ClFN3O3S — CID 135840075

IUPAC5-[(3-chloro-4-methoxyphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCOc1ccc(/N=C/c2c(O)n(-c3ccc(F)cc3)c(=S)[nH]c2=O)cc1Cl
InChIInChI=1S/C18H13ClFN3O3S/c1-26-15-7-4-11(8-14(15)19)21-9-13-16(24)22-18(27)23(17(13)25)12-5-2-10(20)3-6-12/h2-9,25H,1H3,(H,22,24,27)/b21-9+
InChIKeyKPURMKGQXJVTCS-ZVBGSRNCSA-N
MW405.84 g/mol
LogP4.15
Rot. Bonds4

About 5-[(3-chloro-4-methoxyphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one

5-[(3-chloro-4-methoxyphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one (PubChem CID 135840075) has the molecular formula C18H13ClFN3O3S and a molecular weight of 405.84 g/mol. Its IUPAC name is 5-[(3-chloro-4-methoxyphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-[(3-chloro-4-methoxyphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
PubChem CID135840075
Molecular FormulaC18H13ClFN3O3S
Molecular Weight405.84 g/mol
Exact Mass405.04
IUPAC Name5-[(3-chloro-4-methoxyphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCOc1ccc(/N=C/c2c(O)n(-c3ccc(F)cc3)c(=S)[nH]c2=O)cc1Cl
InChIInChI=1S/C18H13ClFN3O3S/c1-26-15-7-4-11(8-14(15)19)21-9-13-16(24)22-18(27)23(17(13)25)12-5-2-10(20)3-6-12/h2-9,25H,1H3,(H,22,24,27)/b21-9+
InChIKeyKPURMKGQXJVTCS-ZVBGSRNCSA-N
XLogP4.15
TPSA79.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.84
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-4-methoxyphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-[(3-chloro-4-methoxyphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one (CID 135840075) is 5-[(3-chloro-4-methoxyphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-[(3-chloro-4-methoxyphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-[(3-chloro-4-methoxyphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one is COc1ccc(/N=C/c2c(O)n(-c3ccc(F)cc3)c(=S)[nH]c2=O)cc1Cl.
What is the InChIKey of 5-[(3-chloro-4-methoxyphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The InChIKey is KPURMKGQXJVTCS-ZVBGSRNCSA-N. The full InChI is InChI=1S/C18H13ClFN3O3S/c1-26-15-7-4-11(8-14(15)19)21-9-13-16(24)22-18(27)23(17(13)25)12-5-2-10(20)3-6-12/h2-9,25H,1H3,(H,22,24,27)/b21-9+.
What are the key properties of 5-[(3-chloro-4-methoxyphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
5-[(3-chloro-4-methoxyphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one has a molecular weight of 405.84 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-4-methoxyphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 135840075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).