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

C17H10BrClFN3O2S — CID 137144766

IUPAC5-[(4-bromophenyl)iminomethyl]-1-(3-chloro-4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(-c2ccc(F)c(Cl)c2)c(O)c1/C=N/c1ccc(Br)cc1
InChIInChI=1S/C17H10BrClFN3O2S/c18-9-1-3-10(4-2-9)21-8-12-15(24)22-17(26)23(16(12)25)11-5-6-14(20)13(19)7-11/h1-8,25H,(H,22,24,26)/b21-8+
InChIKeySCDTZHVDKREAED-ODCIPOBUSA-N
MW454.71 g/mol
LogP4.91
Rot. Bonds3

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

5-[(4-bromophenyl)iminomethyl]-1-(3-chloro-4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one (PubChem CID 137144766) has the molecular formula C17H10BrClFN3O2S and a molecular weight of 454.71 g/mol. Its IUPAC name is 5-[(4-bromophenyl)iminomethyl]-1-(3-chloro-4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-[(4-bromophenyl)iminomethyl]-1-(3-chloro-4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
PubChem CID137144766
Molecular FormulaC17H10BrClFN3O2S
Molecular Weight454.71 g/mol
Exact Mass452.93
IUPAC Name5-[(4-bromophenyl)iminomethyl]-1-(3-chloro-4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(-c2ccc(F)c(Cl)c2)c(O)c1/C=N/c1ccc(Br)cc1
InChIInChI=1S/C17H10BrClFN3O2S/c18-9-1-3-10(4-2-9)21-8-12-15(24)22-17(26)23(16(12)25)11-5-6-14(20)13(19)7-11/h1-8,25H,(H,22,24,26)/b21-8+
InChIKeySCDTZHVDKREAED-ODCIPOBUSA-N
XLogP4.91
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.71
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-fluorophenyl)-5-[(3,5-dimethylphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 137144778
1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-(naphthalen-2-yliminomethyl)-2-sulfanylidenepyrimidin-4-one
CID 3657465
1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-(methyliminomethyl)-2-sulfanylidenepyrimidin-4-one
CID 137144791
1-(4-chlorophenyl)-5-[(4-chlorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 2844595
1-(3-chloro-4-fluorophenyl)-5-[(2-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 4033877
1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-[[4-(3-methoxyphenoxy)phenyl]iminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 3470473
1-(4-fluorophenyl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 2844560
1-(3-chloro-4-fluorophenyl)-5-[(2-ethylphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 137144816
1-(4-bromophenyl)-6-hydroxy-5-[(4-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 4657995
1-(3-chloro-4-fluorophenyl)-5-[(2-ethoxyphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 137144872
1-(3-chloro-4-methylphenyl)-6-hydroxy-5-[(4-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 988539
5-[(3-chloro-4-methoxyphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 135840075

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)iminomethyl]-1-(3-chloro-4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-[(4-bromophenyl)iminomethyl]-1-(3-chloro-4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one (CID 137144766) is 5-[(4-bromophenyl)iminomethyl]-1-(3-chloro-4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-[(4-bromophenyl)iminomethyl]-1-(3-chloro-4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-[(4-bromophenyl)iminomethyl]-1-(3-chloro-4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one is O=c1[nH]c(=S)n(-c2ccc(F)c(Cl)c2)c(O)c1/C=N/c1ccc(Br)cc1.
What is the InChIKey of 5-[(4-bromophenyl)iminomethyl]-1-(3-chloro-4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The InChIKey is SCDTZHVDKREAED-ODCIPOBUSA-N. The full InChI is InChI=1S/C17H10BrClFN3O2S/c18-9-1-3-10(4-2-9)21-8-12-15(24)22-17(26)23(16(12)25)11-5-6-14(20)13(19)7-11/h1-8,25H,(H,22,24,26)/b21-8+.
What are the key properties of 5-[(4-bromophenyl)iminomethyl]-1-(3-chloro-4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
5-[(4-bromophenyl)iminomethyl]-1-(3-chloro-4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one has a molecular weight of 454.71 g/mol, XLogP of 4.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromophenyl)iminomethyl]-1-(3-chloro-4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 137144766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).