N-[(E)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanamide

C15H16N6O7S — CID 110510966

IUPACN-[(E)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanamide
SMILESCOc1cc(OC)c([N+](=O)[O-])cc1/C=N/NC(=O)C(C)Sc1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C15H16N6O7S/c1-7(29-14-13(23)17-15(24)20-19-14)12(22)18-16-6-8-4-9(21(25)26)11(28-3)5-10(8)27-2/h4-7H,1-3H3,(H,18,22)(H2,17,20,23,24)/b16-6+
InChIKeyUINALLRJOSAWPG-OMCISZLKSA-N
MW424.40 g/mol
LogP0.01
Rot. Bonds8

About N-[(E)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanamide

N-[(E)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanamide (PubChem CID 110510966) has the molecular formula C15H16N6O7S and a molecular weight of 424.40 g/mol. Its IUPAC name is N-[(E)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-[(E)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanamide
PubChem CID110510966
Molecular FormulaC15H16N6O7S
Molecular Weight424.40 g/mol
Exact Mass424.08
IUPAC NameN-[(E)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanamide
SMILESCOc1cc(OC)c([N+](=O)[O-])cc1/C=N/NC(=O)C(C)Sc1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C15H16N6O7S/c1-7(29-14-13(23)17-15(24)20-19-14)12(22)18-16-6-8-4-9(21(25)26)11(28-3)5-10(8)27-2/h4-7H,1-3H3,(H,18,22)(H2,17,20,23,24)/b16-6+
InChIKeyUINALLRJOSAWPG-OMCISZLKSA-N
XLogP0.01
TPSA181.67 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanamide
CID 110510866
N-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanamide
CID 110510881
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(3-methoxyphenyl)methylideneamino]propanamide
CID 110511008
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-pyridin-4-ylmethylideneamino]propanamide
CID 110511018
N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanamide
CID 136787279
N-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-2-phenylacetamide
CID 136787312
N-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-2-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide
CID 110526242
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 110340858
N-[(E)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanamide
CID 110510924
N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanamide
CID 136787268
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(4-ethoxyphenyl)methylideneamino]propanamide
CID 110510860
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-furan-2-ylmethylideneamino]propanamide
CID 110511000

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanamide?
The IUPAC name of N-[(E)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanamide (CID 110510966) is N-[(E)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanamide.
What is the SMILES notation for N-[(E)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanamide?
The canonical SMILES for N-[(E)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanamide is COc1cc(OC)c([N+](=O)[O-])cc1/C=N/NC(=O)C(C)Sc1n[nH]c(=O)[nH]c1=O.
What is the InChIKey of N-[(E)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanamide?
The InChIKey is UINALLRJOSAWPG-OMCISZLKSA-N. The full InChI is InChI=1S/C15H16N6O7S/c1-7(29-14-13(23)17-15(24)20-19-14)12(22)18-16-6-8-4-9(21(25)26)11(28-3)5-10(8)27-2/h4-7H,1-3H3,(H,18,22)(H2,17,20,23,24)/b16-6+.
What are the key properties of N-[(E)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanamide?
N-[(E)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanamide has a molecular weight of 424.40 g/mol, XLogP of 0.01, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanamide is sourced from PubChem (CID 110510966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).