methyl 3-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-2-methylbenzoate

C17H17N3O4S — CID 135784287

IUPACmethyl 3-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-2-methylbenzoate
SMILESC=CCn1c(O)c(/C=N/c2cccc(C(=O)OC)c2C)c(=O)[nH]c1=S
InChIInChI=1S/C17H17N3O4S/c1-4-8-20-15(22)12(14(21)19-17(20)25)9-18-13-7-5-6-11(10(13)2)16(23)24-3/h4-7,9,22H,1,8H2,2-3H3,(H,19,21,25)/b18-9+
InChIKeyNEIZCCQYICLUIO-GIJQJNRQSA-N
MW359.41 g/mol
LogP2.64
Rot. Bonds5

About methyl 3-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-2-methylbenzoate

methyl 3-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-2-methylbenzoate (PubChem CID 135784287) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is methyl 3-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-2-methylbenzoate
PubChem CID135784287
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC Namemethyl 3-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-2-methylbenzoate
SMILESC=CCn1c(O)c(/C=N/c2cccc(C(=O)OC)c2C)c(=O)[nH]c1=S
InChIInChI=1S/C17H17N3O4S/c1-4-8-20-15(22)12(14(21)19-17(20)25)9-18-13-7-5-6-11(10(13)2)16(23)24-3/h4-7,9,22H,1,8H2,2-3H3,(H,19,21,25)/b18-9+
InChIKeyNEIZCCQYICLUIO-GIJQJNRQSA-N
XLogP2.64
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-2-methylbenzoate with MolForge

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Related Compounds

6-hydroxy-5-[(3-methoxyphenyl)iminomethyl]-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 135784234
6-hydroxy-5-(phenyliminomethyl)-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 135784212
methyl 2-[(1-benzyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-4,5-dimethoxybenzoate
CID 3928481
2-hydroxy-N-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzamide
CID 1415643
4-chloro-3-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzoate
CID 135840093
methyl 2-[(4-hydroxy-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)methylideneamino]benzoate
CID 4570410
3-[[1-(4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-2-methylbenzoic acid
CID 135784193
N-[(E)-(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]heptanamide
CID 135440906
methyl 2-[(5-cyano-2-hydroxy-4-methyl-6-oxo-1-prop-2-enyl-3-pyridinyl)methylideneamino]-4,5-dimethoxybenzoate
CID 135649342
5-[(3-chloro-2-methylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile
CID 135668833
6-hydroxy-5-[(4-hydroxyphenyl)iminomethyl]-1-(2-methoxyethyl)-2-sulfanylidenepyrimidin-4-one
CID 166435355
N-[(E)-(1-ethyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-2-hydroxybenzamide
CID 135469819

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-2-methylbenzoate?
The IUPAC name of methyl 3-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-2-methylbenzoate (CID 135784287) is methyl 3-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-2-methylbenzoate.
What is the SMILES notation for methyl 3-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-2-methylbenzoate?
The canonical SMILES for methyl 3-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-2-methylbenzoate is C=CCn1c(O)c(/C=N/c2cccc(C(=O)OC)c2C)c(=O)[nH]c1=S.
What is the InChIKey of methyl 3-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-2-methylbenzoate?
The InChIKey is NEIZCCQYICLUIO-GIJQJNRQSA-N. The full InChI is InChI=1S/C17H17N3O4S/c1-4-8-20-15(22)12(14(21)19-17(20)25)9-18-13-7-5-6-11(10(13)2)16(23)24-3/h4-7,9,22H,1,8H2,2-3H3,(H,19,21,25)/b18-9+.
What are the key properties of methyl 3-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-2-methylbenzoate?
methyl 3-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-2-methylbenzoate has a molecular weight of 359.41 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-2-methylbenzoate is sourced from PubChem (CID 135784287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).