N-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-2-phenylacetamide

C18H14N6O7S — CID 136787312

IUPACN-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-2-phenylacetamide
SMILESO=C(N/N=C\c1cc([N+](=O)[O-])c(O)cc1O)C(Sc1n[nH]c(=O)[nH]c1=O)c1ccccc1
InChIInChI=1S/C18H14N6O7S/c25-12-7-13(26)11(24(30)31)6-10(12)8-19-21-15(27)14(9-4-2-1-3-5-9)32-17-16(28)20-18(29)23-22-17/h1-8,14,25-26H,(H,21,27)(H2,20,23,28,29)/b19-8-
InChIKeyUTRQFXOCMWZGPS-UWVJOHFNSA-N
MW458.41 g/mol
LogP0.76
Rot. Bonds7

About N-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-2-phenylacetamide

N-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-2-phenylacetamide (PubChem CID 136787312) has the molecular formula C18H14N6O7S and a molecular weight of 458.41 g/mol. Its IUPAC name is N-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-2-phenylacetamide
PubChem CID136787312
Molecular FormulaC18H14N6O7S
Molecular Weight458.41 g/mol
Exact Mass458.06
IUPAC NameN-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-2-phenylacetamide
SMILESO=C(N/N=C\c1cc([N+](=O)[O-])c(O)cc1O)C(Sc1n[nH]c(=O)[nH]c1=O)c1ccccc1
InChIInChI=1S/C18H14N6O7S/c25-12-7-13(26)11(24(30)31)6-10(12)8-19-21-15(27)14(9-4-2-1-3-5-9)32-17-16(28)20-18(29)23-22-17/h1-8,14,25-26H,(H,21,27)(H2,20,23,28,29)/b19-8-
InChIKeyUTRQFXOCMWZGPS-UWVJOHFNSA-N
XLogP0.76
TPSA203.67 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.41
LogP ≤ 50.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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

2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 110511230
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-1H-indol-3-ylmethylideneamino]-2-phenylacetamide
CID 136787319
N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-2-phenylacetamide
CID 110511233
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-2-phenylacetamide
CID 136787318
N-[(E)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanamide
CID 110510966
N-[(E)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide
CID 136787372
N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2,2-diphenylacetamide
CID 137156037
(2R)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]propanamide
CID 135750550
N-[(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-3-phenylpropanamide
CID 5063420
2-hydroxy-N-[(3-hydroxy-4-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 3446242
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-pyridin-4-ylmethylideneamino]propanamide
CID 110511018
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide
CID 136787273

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-2-phenylacetamide?
The IUPAC name of N-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-2-phenylacetamide (CID 136787312) is N-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-2-phenylacetamide.
What is the SMILES notation for N-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-2-phenylacetamide?
The canonical SMILES for N-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-2-phenylacetamide is O=C(N/N=C\c1cc([N+](=O)[O-])c(O)cc1O)C(Sc1n[nH]c(=O)[nH]c1=O)c1ccccc1.
What is the InChIKey of N-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-2-phenylacetamide?
The InChIKey is UTRQFXOCMWZGPS-UWVJOHFNSA-N. The full InChI is InChI=1S/C18H14N6O7S/c25-12-7-13(26)11(24(30)31)6-10(12)8-19-21-15(27)14(9-4-2-1-3-5-9)32-17-16(28)20-18(29)23-22-17/h1-8,14,25-26H,(H,21,27)(H2,20,23,28,29)/b19-8-.
What are the key properties of N-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-2-phenylacetamide?
N-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-2-phenylacetamide has a molecular weight of 458.41 g/mol, XLogP of 0.76, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-2-phenylacetamide is sourced from PubChem (CID 136787312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).