1-(2-chlorophenyl)-6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)-2-sulfanylidenepyrimidin-4-one

C17H16ClN5O2S — CID 3785199

IUPAC1-(2-chlorophenyl)-6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(-c2ccccc2Cl)c(O)c1/C=N/CCCn1ccnc1
InChIInChI=1S/C17H16ClN5O2S/c18-13-4-1-2-5-14(13)23-16(25)12(15(24)21-17(23)26)10-19-6-3-8-22-9-7-20-11-22/h1-2,4-5,7,9-11,25H,3,6,8H2,(H,21,24,26)/b19-10+
InChIKeyHWBPVLRNMCAETF-VXLYETTFSA-N
MW389.87 g/mol
LogP2.96
Rot. Bonds6

About 1-(2-chlorophenyl)-6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)-2-sulfanylidenepyrimidin-4-one

1-(2-chlorophenyl)-6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 3785199) has the molecular formula C17H16ClN5O2S and a molecular weight of 389.87 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-(2-chlorophenyl)-6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID3785199
Molecular FormulaC17H16ClN5O2S
Molecular Weight389.87 g/mol
Exact Mass389.07
IUPAC Name1-(2-chlorophenyl)-6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(-c2ccccc2Cl)c(O)c1/C=N/CCCn1ccnc1
InChIInChI=1S/C17H16ClN5O2S/c18-13-4-1-2-5-14(13)23-16(25)12(15(24)21-17(23)26)10-19-6-3-8-22-9-7-20-11-22/h1-2,4-5,7,9-11,25H,3,6,8H2,(H,21,24,26)/b19-10+
InChIKeyHWBPVLRNMCAETF-VXLYETTFSA-N
XLogP2.96
TPSA88.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.87
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)-1-phenyl-2-sulfanylidenepyrimidin-4-one
CID 3620739
1-(2-fluorophenyl)-6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)pyrimidine-2,4-dione
CID 3377859
6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)-1-(2-methoxyphenyl)pyrimidine-2,4-dione
CID 3262107
N-[(E)-[1-(2-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pentanamide
CID 135493390
1-(2-chlorophenyl)-6-hydroxy-5-(morpholin-4-yliminomethyl)-2-sulfanylidenepyrimidin-4-one
CID 1385246
1-[2-(4-fluorophenyl)ethyl]-6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)pyrimidine-2,4-dione
CID 3835002
5-[(2-chlorophenyl)iminomethyl]-1-(2-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 2844564
1-(2-chlorophenyl)-6-hydroxy-5-[(2-hydroxyethylhydrazinylidene)methyl]pyrimidine-2,4-dione
CID 4288914
1-(2-fluorophenyl)-6-hydroxy-5-[(E)-piperidin-1-yliminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 135421004
N-[(Z)-[1-(2-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide
CID 137289259
[(E)-[1-(2-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]urea
CID 135717075
1-(2-chlorophenyl)-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione
CID 135749674

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-(2-chlorophenyl)-6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)-2-sulfanylidenepyrimidin-4-one (CID 3785199) is 1-(2-chlorophenyl)-6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-(2-chlorophenyl)-6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-(2-chlorophenyl)-6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)-2-sulfanylidenepyrimidin-4-one is O=c1[nH]c(=S)n(-c2ccccc2Cl)c(O)c1/C=N/CCCn1ccnc1.
What is the InChIKey of 1-(2-chlorophenyl)-6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is HWBPVLRNMCAETF-VXLYETTFSA-N. The full InChI is InChI=1S/C17H16ClN5O2S/c18-13-4-1-2-5-14(13)23-16(25)12(15(24)21-17(23)26)10-19-6-3-8-22-9-7-20-11-22/h1-2,4-5,7,9-11,25H,3,6,8H2,(H,21,24,26)/b19-10+.
What are the key properties of 1-(2-chlorophenyl)-6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)-2-sulfanylidenepyrimidin-4-one?
1-(2-chlorophenyl)-6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 389.87 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 3785199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).