methyl 3-[[5-chloro-3-[(3,4-dichlorophenyl)sulfanylamino]-2-pyridinyl]oxy]benzenecarboximidate

C19H14Cl3N3O2S — CID 143484859

IUPACmethyl 3-[[5-chloro-3-[(3,4-dichlorophenyl)sulfanylamino]-2-pyridinyl]oxy]benzenecarboximidate
SMILES[H]/N=C(\OC)c1cccc(Oc2ncc(Cl)cc2NSc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C19H14Cl3N3O2S/c1-26-18(23)11-3-2-4-13(7-11)27-19-17(8-12(20)10-24-19)25-28-14-5-6-15(21)16(22)9-14/h2-10,23,25H,1H3/b23-18-
InChIKeyZHQYGJRZDPMHKC-NKFKGCMQSA-N
MW454.77 g/mol
LogP6.93
Rot. Bonds6

About methyl 3-[[5-chloro-3-[(3,4-dichlorophenyl)sulfanylamino]-2-pyridinyl]oxy]benzenecarboximidate

methyl 3-[[5-chloro-3-[(3,4-dichlorophenyl)sulfanylamino]-2-pyridinyl]oxy]benzenecarboximidate (PubChem CID 143484859) has the molecular formula C19H14Cl3N3O2S and a molecular weight of 454.77 g/mol. Its IUPAC name is methyl 3-[[5-chloro-3-[(3,4-dichlorophenyl)sulfanylamino]-2-pyridinyl]oxy]benzenecarboximidate.

Molecular Properties

Compound Namemethyl 3-[[5-chloro-3-[(3,4-dichlorophenyl)sulfanylamino]-2-pyridinyl]oxy]benzenecarboximidate
PubChem CID143484859
Molecular FormulaC19H14Cl3N3O2S
Molecular Weight454.77 g/mol
Exact Mass452.99
IUPAC Namemethyl 3-[[5-chloro-3-[(3,4-dichlorophenyl)sulfanylamino]-2-pyridinyl]oxy]benzenecarboximidate
SMILES[H]/N=C(\OC)c1cccc(Oc2ncc(Cl)cc2NSc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C19H14Cl3N3O2S/c1-26-18(23)11-3-2-4-13(7-11)27-19-17(8-12(20)10-24-19)25-28-14-5-6-15(21)16(22)9-14/h2-10,23,25H,1H3/b23-18-
InChIKeyZHQYGJRZDPMHKC-NKFKGCMQSA-N
XLogP6.93
TPSA67.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.77
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 3-[[5-chloro-3-[(3,4-dichlorophenyl)sulfanylamino]-2-pyridinyl]oxy]benzenecarboximidate with MolForge

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Related Compounds

2-[[5-chloro-3-[(4-chlorophenyl)sulfanylamino]-2-pyridinyl]oxy]benzoic acid
CID 143484840
methyl 4-(3-chlorophenoxy)benzenecarboximidate
CID 82302479
N-[3-[[3-[[4-chloro-3-(1,1-difluoroethyl)phenyl]sulfanylamino]-5-methyl-2-pyridinyl]oxy]phenyl]-N-methylbut-2-ynamide
CID 167495843
3,4-dichloro-N-[5-chloro-2-[3-(methoxymethyl)phenoxy]-3-pyridinyl]benzenesulfonamide
CID 71190450
3,5-dichloro-2-(3-chlorophenoxy)pyridine
CID 91013057
5-chloro-3-N-(3,4-dichlorophenyl)sulfanyl-2-N-(2,3-dihydro-1H-1,2,4-triazol-5-yl)pyridine-2,3-diamine
CID 143484843
3-[(3-bromo-5-chloro-2-pyridinyl)oxy]benzamide
CID 114837598
3-[[6-(3-chlorophenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide
CID 10883641
N-[5-[(2-amino-5-chloro-3-pyridinyl)oxy]-2-chlorophenyl]-3-methoxybenzamide
CID 139489363
[3-[(3,5-dichloro-2-pyridinyl)oxy]phenyl]methanol
CID 79869651
3-bromo-5-chloro-2-(3-methylphenoxy)pyridine
CID 114837538
2-chloro-4-[(3,5-dichloro-2-pyridinyl)oxy]phenol
CID 86116326

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-chloro-3-[(3,4-dichlorophenyl)sulfanylamino]-2-pyridinyl]oxy]benzenecarboximidate?
The IUPAC name of methyl 3-[[5-chloro-3-[(3,4-dichlorophenyl)sulfanylamino]-2-pyridinyl]oxy]benzenecarboximidate (CID 143484859) is methyl 3-[[5-chloro-3-[(3,4-dichlorophenyl)sulfanylamino]-2-pyridinyl]oxy]benzenecarboximidate.
What is the SMILES notation for methyl 3-[[5-chloro-3-[(3,4-dichlorophenyl)sulfanylamino]-2-pyridinyl]oxy]benzenecarboximidate?
The canonical SMILES for methyl 3-[[5-chloro-3-[(3,4-dichlorophenyl)sulfanylamino]-2-pyridinyl]oxy]benzenecarboximidate is [H]/N=C(\OC)c1cccc(Oc2ncc(Cl)cc2NSc2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of methyl 3-[[5-chloro-3-[(3,4-dichlorophenyl)sulfanylamino]-2-pyridinyl]oxy]benzenecarboximidate?
The InChIKey is ZHQYGJRZDPMHKC-NKFKGCMQSA-N. The full InChI is InChI=1S/C19H14Cl3N3O2S/c1-26-18(23)11-3-2-4-13(7-11)27-19-17(8-12(20)10-24-19)25-28-14-5-6-15(21)16(22)9-14/h2-10,23,25H,1H3/b23-18-.
What are the key properties of methyl 3-[[5-chloro-3-[(3,4-dichlorophenyl)sulfanylamino]-2-pyridinyl]oxy]benzenecarboximidate?
methyl 3-[[5-chloro-3-[(3,4-dichlorophenyl)sulfanylamino]-2-pyridinyl]oxy]benzenecarboximidate has a molecular weight of 454.77 g/mol, XLogP of 6.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-chloro-3-[(3,4-dichlorophenyl)sulfanylamino]-2-pyridinyl]oxy]benzenecarboximidate is sourced from PubChem (CID 143484859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).