1-(3-chloro-4-methylphenyl)-5-[(E)-(2,5-dimethylpyrrol-3-ylidene)methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one

C18H16ClN3O2S — CID 135474151

IUPAC1-(3-chloro-4-methylphenyl)-5-[(E)-(2,5-dimethylpyrrol-3-ylidene)methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCC1=C/C(=C\c2c(O)n(-c3ccc(C)c(Cl)c3)c(=S)[nH]c2=O)C(C)=N1
InChIInChI=1S/C18H16ClN3O2S/c1-9-4-5-13(8-15(9)19)22-17(24)14(16(23)21-18(22)25)7-12-6-10(2)20-11(12)3/h4-8,24H,1-3H3,(H,21,23,25)/b12-7+
InChIKeyRVDKJFMOHHBGEX-KPKJPENVSA-N
MW373.87 g/mol
LogP4.32
Rot. Bonds2

About 1-(3-chloro-4-methylphenyl)-5-[(E)-(2,5-dimethylpyrrol-3-ylidene)methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one

1-(3-chloro-4-methylphenyl)-5-[(E)-(2,5-dimethylpyrrol-3-ylidene)methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one (PubChem CID 135474151) has the molecular formula C18H16ClN3O2S and a molecular weight of 373.87 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-5-[(E)-(2,5-dimethylpyrrol-3-ylidene)methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-5-[(E)-(2,5-dimethylpyrrol-3-ylidene)methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
PubChem CID135474151
Molecular FormulaC18H16ClN3O2S
Molecular Weight373.87 g/mol
Exact Mass373.07
IUPAC Name1-(3-chloro-4-methylphenyl)-5-[(E)-(2,5-dimethylpyrrol-3-ylidene)methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCC1=C/C(=C\c2c(O)n(-c3ccc(C)c(Cl)c3)c(=S)[nH]c2=O)C(C)=N1
InChIInChI=1S/C18H16ClN3O2S/c1-9-4-5-13(8-15(9)19)22-17(24)14(16(23)21-18(22)25)7-12-6-10(2)20-11(12)3/h4-8,24H,1-3H3,(H,21,23,25)/b12-7+
InChIKeyRVDKJFMOHHBGEX-KPKJPENVSA-N
XLogP4.32
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.87
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(3-chloro-4-methylphenyl)-5-[(E)-(2,5-dimethylpyrrol-3-ylidene)methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-5-[(E)-(2,5-dimethylpyrrol-3-ylidene)methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-5-[(E)-(2,5-dimethylpyrrol-3-ylidene)methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one (CID 135474151) is 1-(3-chloro-4-methylphenyl)-5-[(E)-(2,5-dimethylpyrrol-3-ylidene)methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-5-[(E)-(2,5-dimethylpyrrol-3-ylidene)methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-5-[(E)-(2,5-dimethylpyrrol-3-ylidene)methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one is CC1=C/C(=C\c2c(O)n(-c3ccc(C)c(Cl)c3)c(=S)[nH]c2=O)C(C)=N1.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-5-[(E)-(2,5-dimethylpyrrol-3-ylidene)methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The InChIKey is RVDKJFMOHHBGEX-KPKJPENVSA-N. The full InChI is InChI=1S/C18H16ClN3O2S/c1-9-4-5-13(8-15(9)19)22-17(24)14(16(23)21-18(22)25)7-12-6-10(2)20-11(12)3/h4-8,24H,1-3H3,(H,21,23,25)/b12-7+.
What are the key properties of 1-(3-chloro-4-methylphenyl)-5-[(E)-(2,5-dimethylpyrrol-3-ylidene)methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
1-(3-chloro-4-methylphenyl)-5-[(E)-(2,5-dimethylpyrrol-3-ylidene)methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one has a molecular weight of 373.87 g/mol, XLogP of 4.32, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-5-[(E)-(2,5-dimethylpyrrol-3-ylidene)methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 135474151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).