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

C19H15ClFN3O2S — CID 137144816

IUPAC1-(3-chloro-4-fluorophenyl)-5-[(2-ethylphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCCc1ccccc1/N=C/c1c(O)n(-c2ccc(F)c(Cl)c2)c(=S)[nH]c1=O
InChIInChI=1S/C19H15ClFN3O2S/c1-2-11-5-3-4-6-16(11)22-10-13-17(25)23-19(27)24(18(13)26)12-7-8-15(21)14(20)9-12/h3-10,26H,2H2,1H3,(H,23,25,27)/b22-10+
InChIKeyKCIFAGJCRSHFAK-LSHDLFTRSA-N
MW403.87 g/mol
LogP4.71
Rot. Bonds4

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

1-(3-chloro-4-fluorophenyl)-5-[(2-ethylphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one (PubChem CID 137144816) has the molecular formula C19H15ClFN3O2S and a molecular weight of 403.87 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-5-[(2-ethylphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-5-[(2-ethylphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
PubChem CID137144816
Molecular FormulaC19H15ClFN3O2S
Molecular Weight403.87 g/mol
Exact Mass403.06
IUPAC Name1-(3-chloro-4-fluorophenyl)-5-[(2-ethylphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCCc1ccccc1/N=C/c1c(O)n(-c2ccc(F)c(Cl)c2)c(=S)[nH]c1=O
InChIInChI=1S/C19H15ClFN3O2S/c1-2-11-5-3-4-6-16(11)22-10-13-17(25)23-19(27)24(18(13)26)12-7-8-15(21)14(20)9-12/h3-10,26H,2H2,1H3,(H,23,25,27)/b22-10+
InChIKeyKCIFAGJCRSHFAK-LSHDLFTRSA-N
XLogP4.71
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 54.71
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-[(2-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 4033877
1-(3-chloro-4-fluorophenyl)-5-[(2-ethoxyphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 137144872
1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-(methyliminomethyl)-2-sulfanylidenepyrimidin-4-one
CID 137144791
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
5-[(4-bromophenyl)iminomethyl]-1-(3-chloro-4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 137144766
5-[(5-chloro-2-methylphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 135840070
1-(3-chlorophenyl)-6-hydroxy-2-sulfanylidene-5-[(2-sulfanylphenyl)iminomethyl]pyrimidin-4-one
CID 5201992
5-[(2-chlorophenyl)iminomethyl]-1-(2-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 2844564
1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-[[4-(3-methoxyphenoxy)phenyl]iminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 3470473
1-(4-chlorophenyl)-5-[(4-chlorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 2844595
1-(4-chlorophenyl)-6-hydroxy-5-[(2-methylphenyl)iminomethyl]pyrimidine-2,4-dione
CID 2844616

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-5-[(2-ethylphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-5-[(2-ethylphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one (CID 137144816) is 1-(3-chloro-4-fluorophenyl)-5-[(2-ethylphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-5-[(2-ethylphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-5-[(2-ethylphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one is CCc1ccccc1/N=C/c1c(O)n(-c2ccc(F)c(Cl)c2)c(=S)[nH]c1=O.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-5-[(2-ethylphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The InChIKey is KCIFAGJCRSHFAK-LSHDLFTRSA-N. The full InChI is InChI=1S/C19H15ClFN3O2S/c1-2-11-5-3-4-6-16(11)22-10-13-17(25)23-19(27)24(18(13)26)12-7-8-15(21)14(20)9-12/h3-10,26H,2H2,1H3,(H,23,25,27)/b22-10+.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-5-[(2-ethylphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
1-(3-chloro-4-fluorophenyl)-5-[(2-ethylphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one has a molecular weight of 403.87 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-5-[(2-ethylphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 137144816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).