N-[(E)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide

C19H16ClN5O4S — CID 110339696

IUPACN-[(E)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccc(OCc2cccc(Cl)c2)cc1
InChIInChI=1S/C19H16ClN5O4S/c20-14-3-1-2-13(8-14)10-29-15-6-4-12(5-7-15)9-21-23-16(26)11-30-18-17(27)22-19(28)25-24-18/h1-9H,10-11H2,(H,23,26)(H2,22,25,27,28)/b21-9+
InChIKeyCIELKHSIQARVQN-ZVBGSRNCSA-N
MW445.89 g/mol
LogP1.93
Rot. Bonds8

About N-[(E)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide

N-[(E)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide (PubChem CID 110339696) has the molecular formula C19H16ClN5O4S and a molecular weight of 445.89 g/mol. Its IUPAC name is N-[(E)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(E)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide
PubChem CID110339696
Molecular FormulaC19H16ClN5O4S
Molecular Weight445.89 g/mol
Exact Mass445.06
IUPAC NameN-[(E)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccc(OCc2cccc(Cl)c2)cc1
InChIInChI=1S/C19H16ClN5O4S/c20-14-3-1-2-13(8-14)10-29-15-6-4-12(5-7-15)9-21-23-16(26)11-30-18-17(27)22-19(28)25-24-18/h1-9H,10-11H2,(H,23,26)(H2,22,25,27,28)/b21-9+
InChIKeyCIELKHSIQARVQN-ZVBGSRNCSA-N
XLogP1.93
TPSA129.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.89
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 6872909
N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide
CID 6891955
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 136911152
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]acetamide
CID 6864520
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide
CID 110337603
N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide
CID 136787329
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
CID 135412058
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 110338704
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]acetamide
CID 110338129
N-[(Z)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-2-hydroxybenzamide
CID 94838632
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(2-methylphenyl)methylideneamino]acetamide
CID 110338201
N-[[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-4-methoxybenzamide
CID 1274166

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide?
The IUPAC name of N-[(E)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide (CID 110339696) is N-[(E)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(E)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(E)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide is O=C(CSc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccc(OCc2cccc(Cl)c2)cc1.
What is the InChIKey of N-[(E)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide?
The InChIKey is CIELKHSIQARVQN-ZVBGSRNCSA-N. The full InChI is InChI=1S/C19H16ClN5O4S/c20-14-3-1-2-13(8-14)10-29-15-6-4-12(5-7-15)9-21-23-16(26)11-30-18-17(27)22-19(28)25-24-18/h1-9H,10-11H2,(H,23,26)(H2,22,25,27,28)/b21-9+.
What are the key properties of N-[(E)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide?
N-[(E)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide has a molecular weight of 445.89 g/mol, XLogP of 1.93, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide is sourced from PubChem (CID 110339696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).