5-[(5-chloro-2-oxo-3-phenylimidazol-4-ylidene)methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one

C17H13ClN4O3S — CID 136654225

IUPAC5-[(5-chloro-2-oxo-3-phenylimidazol-4-ylidene)methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
SMILESC=CCn1c(O)c(C=C2C(Cl)=NC(=O)N2c2ccccc2)c(=O)[nH]c1=S
InChIInChI=1S/C17H13ClN4O3S/c1-2-8-21-15(24)11(14(23)20-17(21)26)9-12-13(18)19-16(25)22(12)10-6-4-3-5-7-10/h2-7,9,24H,1,8H2,(H,20,23,26)
InChIKeyYMCQYEJLVMHXTG-UHFFFAOYSA-N
MW388.84 g/mol
LogP3.42
Rot. Bonds4

About 5-[(5-chloro-2-oxo-3-phenylimidazol-4-ylidene)methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one

5-[(5-chloro-2-oxo-3-phenylimidazol-4-ylidene)methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one (PubChem CID 136654225) has the molecular formula C17H13ClN4O3S and a molecular weight of 388.84 g/mol. Its IUPAC name is 5-[(5-chloro-2-oxo-3-phenylimidazol-4-ylidene)methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-[(5-chloro-2-oxo-3-phenylimidazol-4-ylidene)methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
PubChem CID136654225
Molecular FormulaC17H13ClN4O3S
Molecular Weight388.84 g/mol
Exact Mass388.04
IUPAC Name5-[(5-chloro-2-oxo-3-phenylimidazol-4-ylidene)methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
SMILESC=CCn1c(O)c(C=C2C(Cl)=NC(=O)N2c2ccccc2)c(=O)[nH]c1=S
InChIInChI=1S/C17H13ClN4O3S/c1-2-8-21-15(24)11(14(23)20-17(21)26)9-12-13(18)19-16(25)22(12)10-6-4-3-5-7-10/h2-7,9,24H,1,8H2,(H,20,23,26)
InChIKeyYMCQYEJLVMHXTG-UHFFFAOYSA-N
XLogP3.42
TPSA90.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.84
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[(5-chloro-2-oxo-3-phenylimidazol-4-ylidene)methyl]-6-hydroxy-1-prop-2-enyl-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

Related Compounds

6-hydroxy-5-[(3-phenylpyrazol-4-ylidene)methyl]-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 136622105
6-hydroxy-5-(phenyliminomethyl)-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 135784212
5-[[2-(4-chlorophenyl)indol-3-ylidene]methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 136627717
6-hydroxy-5-(2-methyl-4-phenylpent-1-enyl)-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 90718347
6-hydroxy-5-(imidazol-4-ylidenemethyl)-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 136628713
5-[3,3-bis(N-methylanilino)propa-1,2-dienyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 91335843
5-[(7-fluoroindol-3-ylidene)methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 136654304
6-hydroxy-5-[(4-phenylmethoxyindol-3-ylidene)methyl]-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 136656826
2-hydroxy-N-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzamide
CID 1415643
5-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylidene]-4-(4-methylpyridin-1-ium-1-yl)-1,3-thiazol-2-one
CID 136657503
6-hydroxy-5-[(3-methoxyphenyl)iminomethyl]-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 135784234
6-hydroxy-5-[[3-(4-methoxyphenyl)pyrazol-4-ylidene]methyl]-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 136612092

Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-2-oxo-3-phenylimidazol-4-ylidene)methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-[(5-chloro-2-oxo-3-phenylimidazol-4-ylidene)methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one (CID 136654225) is 5-[(5-chloro-2-oxo-3-phenylimidazol-4-ylidene)methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-[(5-chloro-2-oxo-3-phenylimidazol-4-ylidene)methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-[(5-chloro-2-oxo-3-phenylimidazol-4-ylidene)methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one is C=CCn1c(O)c(C=C2C(Cl)=NC(=O)N2c2ccccc2)c(=O)[nH]c1=S.
What is the InChIKey of 5-[(5-chloro-2-oxo-3-phenylimidazol-4-ylidene)methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one?
The InChIKey is YMCQYEJLVMHXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O3S/c1-2-8-21-15(24)11(14(23)20-17(21)26)9-12-13(18)19-16(25)22(12)10-6-4-3-5-7-10/h2-7,9,24H,1,8H2,(H,20,23,26).
What are the key properties of 5-[(5-chloro-2-oxo-3-phenylimidazol-4-ylidene)methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one?
5-[(5-chloro-2-oxo-3-phenylimidazol-4-ylidene)methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 388.84 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-2-oxo-3-phenylimidazol-4-ylidene)methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 136654225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).