methyl 4-[3-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate

C24H27N5O3S — CID 126236552

IUPACmethyl 4-[3-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate
SMILESCOC(=O)c1ccc(-n2c(C)cc(/C=N\NC(=O)CSc3nc(C)cc(C)n3)c2C)c(C)c1
InChIInChI=1S/C24H27N5O3S/c1-14-9-19(23(31)32-6)7-8-21(14)29-17(4)11-20(18(29)5)12-25-28-22(30)13-33-24-26-15(2)10-16(3)27-24/h7-12H,13H2,1-6H3,(H,28,30)/b25-12-
InChIKeyCFXYCPYYSUWEGS-ROTLSHHCSA-N
MW465.58 g/mol
LogP3.84
Rot. Bonds7

About methyl 4-[3-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate

methyl 4-[3-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate (PubChem CID 126236552) has the molecular formula C24H27N5O3S and a molecular weight of 465.58 g/mol. Its IUPAC name is methyl 4-[3-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[3-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate
PubChem CID126236552
Molecular FormulaC24H27N5O3S
Molecular Weight465.58 g/mol
Exact Mass465.18
IUPAC Namemethyl 4-[3-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate
SMILESCOC(=O)c1ccc(-n2c(C)cc(/C=N\NC(=O)CSc3nc(C)cc(C)n3)c2C)c(C)c1
InChIInChI=1S/C24H27N5O3S/c1-14-9-19(23(31)32-6)7-8-21(14)29-17(4)11-20(18(29)5)12-25-28-22(30)13-33-24-26-15(2)10-16(3)27-24/h7-12H,13H2,1-6H3,(H,28,30)/b25-12-
InChIKeyCFXYCPYYSUWEGS-ROTLSHHCSA-N
XLogP3.84
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 1049153
N-[(Z)-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 126249831
N-[(Z)-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 126227461
methyl 4-[5-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 126237213
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
2-[3-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126235141
N-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-methoxyphenyl)methylsulfanyl]acetamide
CID 3128310
N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 136661274
methyl 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 1087819
N-[(E)-benzylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 6866423
N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 137122737

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate?
The IUPAC name of methyl 4-[3-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate (CID 126236552) is methyl 4-[3-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[3-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate?
The canonical SMILES for methyl 4-[3-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate is COC(=O)c1ccc(-n2c(C)cc(/C=N\NC(=O)CSc3nc(C)cc(C)n3)c2C)c(C)c1.
What is the InChIKey of methyl 4-[3-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate?
The InChIKey is CFXYCPYYSUWEGS-ROTLSHHCSA-N. The full InChI is InChI=1S/C24H27N5O3S/c1-14-9-19(23(31)32-6)7-8-21(14)29-17(4)11-20(18(29)5)12-25-28-22(30)13-33-24-26-15(2)10-16(3)27-24/h7-12H,13H2,1-6H3,(H,28,30)/b25-12-.
What are the key properties of methyl 4-[3-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate?
methyl 4-[3-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate has a molecular weight of 465.58 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate is sourced from PubChem (CID 126236552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).