methyl 4-[5-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate

C21H20N4O4S — CID 126237213

IUPACmethyl 4-[5-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(/C=N\NC(=O)CSc3nc(C)cc(C)n3)o2)cc1
InChIInChI=1S/C21H20N4O4S/c1-13-10-14(2)24-21(23-13)30-12-19(26)25-22-11-17-8-9-18(29-17)15-4-6-16(7-5-15)20(27)28-3/h4-11H,12H2,1-3H3,(H,25,26)/b22-11-
InChIKeyAVYJEBIEVNNYQN-JJFYIABZSA-N
MW424.48 g/mol
LogP3.38
Rot. Bonds7

About methyl 4-[5-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate

methyl 4-[5-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate (PubChem CID 126237213) has the molecular formula C21H20N4O4S and a molecular weight of 424.48 g/mol. Its IUPAC name is methyl 4-[5-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
PubChem CID126237213
Molecular FormulaC21H20N4O4S
Molecular Weight424.48 g/mol
Exact Mass424.12
IUPAC Namemethyl 4-[5-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(/C=N\NC(=O)CSc3nc(C)cc(C)n3)o2)cc1
InChIInChI=1S/C21H20N4O4S/c1-13-10-14(2)24-21(23-13)30-12-19(26)25-22-11-17-8-9-18(29-17)15-4-6-16(7-5-15)20(27)28-3/h4-11H,12H2,1-3H3,(H,25,26)/b22-11-
InChIKeyAVYJEBIEVNNYQN-JJFYIABZSA-N
XLogP3.38
TPSA106.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 4-[5-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate with MolForge

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Related Compounds

N-[(Z)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 29250485
ethyl 4-[5-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 94831827
N-[(E)-benzylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 6866423
methyl 4-[5-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 126089064
methyl 4-[(Z)-[(2-pyrimidin-2-ylsulfanylacetyl)hydrazinylidene]methyl]benzoate
CID 5400623
methyl 4-[3-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate
CID 126236552
methyl 4-[5-[(Z)-[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 5457786
ethyl 4-[5-[(carbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 840770
methyl 4-[5-[(E)-[[2-[3-cyano-4-(methoxymethyl)-6-methyl-2-oxo-1-pyridinyl]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 126011575
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 6866780
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135648904
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 6187752

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate?
The IUPAC name of methyl 4-[5-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate (CID 126237213) is methyl 4-[5-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate.
What is the SMILES notation for methyl 4-[5-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate?
The canonical SMILES for methyl 4-[5-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate is COC(=O)c1ccc(-c2ccc(/C=N\NC(=O)CSc3nc(C)cc(C)n3)o2)cc1.
What is the InChIKey of methyl 4-[5-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate?
The InChIKey is AVYJEBIEVNNYQN-JJFYIABZSA-N. The full InChI is InChI=1S/C21H20N4O4S/c1-13-10-14(2)24-21(23-13)30-12-19(26)25-22-11-17-8-9-18(29-17)15-4-6-16(7-5-15)20(27)28-3/h4-11H,12H2,1-3H3,(H,25,26)/b22-11-.
What are the key properties of methyl 4-[5-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate?
methyl 4-[5-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate has a molecular weight of 424.48 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 126237213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).