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

C18H13Cl2N5O3S — CID 110511233

IUPACN-[(Z)-(2,6-dichlorophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-2-phenylacetamide
SMILESO=C(N/N=C\c1c(Cl)cccc1Cl)C(Sc1n[nH]c(=O)[nH]c1=O)c1ccccc1
InChIInChI=1S/C18H13Cl2N5O3S/c19-12-7-4-8-13(20)11(12)9-21-23-15(26)14(10-5-2-1-3-6-10)29-17-16(27)22-18(28)25-24-17/h1-9,14H,(H,23,26)(H2,22,25,27,28)/b21-9-
InChIKeyKYMYZNCWUGEENQ-NKVSQWTQSA-N
MW450.31 g/mol
LogP2.75
Rot. Bonds6

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

N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-2-phenylacetamide (PubChem CID 110511233) has the molecular formula C18H13Cl2N5O3S and a molecular weight of 450.31 g/mol. Its IUPAC name is N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[(Z)-(2,6-dichlorophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-2-phenylacetamide
PubChem CID110511233
Molecular FormulaC18H13Cl2N5O3S
Molecular Weight450.31 g/mol
Exact Mass449.01
IUPAC NameN-[(Z)-(2,6-dichlorophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-2-phenylacetamide
SMILESO=C(N/N=C\c1c(Cl)cccc1Cl)C(Sc1n[nH]c(=O)[nH]c1=O)c1ccccc1
InChIInChI=1S/C18H13Cl2N5O3S/c19-12-7-4-8-13(20)11(12)9-21-23-15(26)14(10-5-2-1-3-6-10)29-17-16(27)22-18(28)25-24-17/h1-9,14H,(H,23,26)(H2,22,25,27,28)/b21-9-
InChIKeyKYMYZNCWUGEENQ-NKVSQWTQSA-N
XLogP2.75
TPSA120.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.31
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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)-(2-methyl-1H-indol-3-yl)methylideneamino]-2-phenylacetamide
CID 136787318
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)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-2-phenylacetamide
CID 136787312
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
(2R)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2340372
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide
CID 136787273
(2S)-N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-2-phenylsulfanylpropanamide
CID 40529974
N-[(2-chloro-6-fluorophenyl)methylideneamino]-2,2-diphenylacetamide
CID 4980565
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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-2-phenylacetamide?
The IUPAC name of N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-2-phenylacetamide (CID 110511233) is N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-2-phenylacetamide.
What is the SMILES notation for N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-2-phenylacetamide?
The canonical SMILES for N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-2-phenylacetamide is O=C(N/N=C\c1c(Cl)cccc1Cl)C(Sc1n[nH]c(=O)[nH]c1=O)c1ccccc1.
What is the InChIKey of N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-2-phenylacetamide?
The InChIKey is KYMYZNCWUGEENQ-NKVSQWTQSA-N. The full InChI is InChI=1S/C18H13Cl2N5O3S/c19-12-7-4-8-13(20)11(12)9-21-23-15(26)14(10-5-2-1-3-6-10)29-17-16(27)22-18(28)25-24-17/h1-9,14H,(H,23,26)(H2,22,25,27,28)/b21-9-.
What are the key properties of N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-2-phenylacetamide?
N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-2-phenylacetamide has a molecular weight of 450.31 g/mol, XLogP of 2.75, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-2-phenylacetamide is sourced from PubChem (CID 110511233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).