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

C17H15N4O3S2+ — CID 136657503

IUPAC5-[(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
SMILESC=CCn1c(O)c(C=C2SC(=O)N=C2[n+]2ccc(C)cc2)c(=O)[nH]c1=S
InChIInChI=1S/C17H14N4O3S2/c1-3-6-21-15(23)11(14(22)19-16(21)25)9-12-13(18-17(24)26-12)20-7-4-10(2)5-8-20/h3-5,7-9H,1,6H2,2H3,(H-,18,19,22,23,24,25)/p+1
InChIKeyGPQTYSBQHORBGX-UHFFFAOYSA-O
MW387.47 g/mol
LogP2.55
Rot. Bonds3

About 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

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 (PubChem CID 136657503) has the molecular formula C17H15N4O3S2+ and a molecular weight of 387.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID136657503
Molecular FormulaC17H15N4O3S2+
Molecular Weight387.47 g/mol
Exact Mass387.06
IUPAC Name5-[(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
SMILESC=CCn1c(O)c(C=C2SC(=O)N=C2[n+]2ccc(C)cc2)c(=O)[nH]c1=S
InChIInChI=1S/C17H14N4O3S2/c1-3-6-21-15(23)11(14(22)19-16(21)25)9-12-13(18-17(24)26-12)20-7-4-10(2)5-8-20/h3-5,7-9H,1,6H2,2H3,(H-,18,19,22,23,24,25)/p+1
InChIKeyGPQTYSBQHORBGX-UHFFFAOYSA-O
XLogP2.55
TPSA91.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

6-hydroxy-5-(phenyliminomethyl)-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 135784212
6-hydroxy-5-(imidazol-4-ylidenemethyl)-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 136628713
6-hydroxy-5-[[3-(4-methoxyphenyl)pyrazol-4-ylidene]methyl]-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 136612092
5-[[2-(4-chlorophenyl)indol-3-ylidene]methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 136627717
6-hydroxy-5-[(3-phenylpyrazol-4-ylidene)methyl]-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 136622105
5-[(5-chloro-2-oxo-3-phenylimidazol-4-ylidene)methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 136654225
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
5-[3-[4-(dibutylamino)phenyl]propa-1,2-dienyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 91362561
6-hydroxy-5-[(3-methoxyphenyl)iminomethyl]-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 135784234
6-hydroxy-5-(2-methyl-4-phenylpent-1-enyl)-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 90718347
methyl 3-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-2-methylbenzoate
CID 135784287

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCn1c(O)c(C=C2SC(=O)N=C2[n+]2ccc(C)cc2)c(=O)[nH]c1=S.
What is the InChIKey of 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?
The InChIKey is GPQTYSBQHORBGX-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H14N4O3S2/c1-3-6-21-15(23)11(14(22)19-16(21)25)9-12-13(18-17(24)26-12)20-7-4-10(2)5-8-20/h3-5,7-9H,1,6H2,2H3,(H-,18,19,22,23,24,25)/p+1.
What are the key properties of 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?
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 has a molecular weight of 387.47 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136657503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).