2-[[5-chloro-3-[(4-chlorophenyl)sulfanylamino]-2-pyridinyl]oxy]benzoic acid

C18H12Cl2N2O3S — CID 143484840

IUPAC2-[[5-chloro-3-[(4-chlorophenyl)sulfanylamino]-2-pyridinyl]oxy]benzoic acid
SMILESO=C(O)c1ccccc1Oc1ncc(Cl)cc1NSc1ccc(Cl)cc1
InChIInChI=1S/C18H12Cl2N2O3S/c19-11-5-7-13(8-6-11)26-22-15-9-12(20)10-21-17(15)25-16-4-2-1-3-14(16)18(23)24/h1-10,22H,(H,23,24)
InChIKeyFZMVJUKKCAUALK-UHFFFAOYSA-N
MW407.28 g/mol
LogP6.00
Rot. Bonds6

About 2-[[5-chloro-3-[(4-chlorophenyl)sulfanylamino]-2-pyridinyl]oxy]benzoic acid

2-[[5-chloro-3-[(4-chlorophenyl)sulfanylamino]-2-pyridinyl]oxy]benzoic acid (PubChem CID 143484840) has the molecular formula C18H12Cl2N2O3S and a molecular weight of 407.28 g/mol. Its IUPAC name is 2-[[5-chloro-3-[(4-chlorophenyl)sulfanylamino]-2-pyridinyl]oxy]benzoic acid.

Molecular Properties

Compound Name2-[[5-chloro-3-[(4-chlorophenyl)sulfanylamino]-2-pyridinyl]oxy]benzoic acid
PubChem CID143484840
Molecular FormulaC18H12Cl2N2O3S
Molecular Weight407.28 g/mol
Exact Mass405.99
IUPAC Name2-[[5-chloro-3-[(4-chlorophenyl)sulfanylamino]-2-pyridinyl]oxy]benzoic acid
SMILESO=C(O)c1ccccc1Oc1ncc(Cl)cc1NSc1ccc(Cl)cc1
InChIInChI=1S/C18H12Cl2N2O3S/c19-11-5-7-13(8-6-11)26-22-15-9-12(20)10-21-17(15)25-16-4-2-1-3-14(16)18(23)24/h1-10,22H,(H,23,24)
InChIKeyFZMVJUKKCAUALK-UHFFFAOYSA-N
XLogP6.00
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.28
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,5-dichloro-2-pyridinyl)oxy]-4-fluorobenzoic acid
CID 107016480
2-[(3,5-dinitro-2-pyridinyl)oxy]benzoic acid
CID 134120284
methyl 3-[[5-chloro-3-[(3,4-dichlorophenyl)sulfanylamino]-2-pyridinyl]oxy]benzenecarboximidate
CID 143484859
S-(4-chlorophenyl) 2-phenoxypyridine-3-carbothioate
CID 2797684
4-chloro-2-(2-propoxyphenoxy)benzoic acid
CID 63082699
2-[[5-chloro-3-[(3,4-dichlorophenyl)sulfonylamino]-2-pyridinyl]oxy]-N-(2-methoxyethyl)benzamide
CID 59850007
2-[(1S)-1-[[5-chloro-2-(4-chloro-3-fluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid
CID 141335108
2-[(4-chlorophenyl)methoxy]benzoic acid
CID 2360737
1,4-dichlorobenzene;phthalic acid
CID 146444395
2-[(3-bromo-5-chloro-2-pyridinyl)oxy]-5-methoxybenzoic acid
CID 114838080
5-chloro-2-[(3-fluoro-2-pyridinyl)oxy]benzoic acid
CID 62733253
2-pyrazin-2-yloxybenzoic acid
CID 61395597

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-3-[(4-chlorophenyl)sulfanylamino]-2-pyridinyl]oxy]benzoic acid?
The IUPAC name of 2-[[5-chloro-3-[(4-chlorophenyl)sulfanylamino]-2-pyridinyl]oxy]benzoic acid (CID 143484840) is 2-[[5-chloro-3-[(4-chlorophenyl)sulfanylamino]-2-pyridinyl]oxy]benzoic acid.
What is the SMILES notation for 2-[[5-chloro-3-[(4-chlorophenyl)sulfanylamino]-2-pyridinyl]oxy]benzoic acid?
The canonical SMILES for 2-[[5-chloro-3-[(4-chlorophenyl)sulfanylamino]-2-pyridinyl]oxy]benzoic acid is O=C(O)c1ccccc1Oc1ncc(Cl)cc1NSc1ccc(Cl)cc1.
What is the InChIKey of 2-[[5-chloro-3-[(4-chlorophenyl)sulfanylamino]-2-pyridinyl]oxy]benzoic acid?
The InChIKey is FZMVJUKKCAUALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2N2O3S/c19-11-5-7-13(8-6-11)26-22-15-9-12(20)10-21-17(15)25-16-4-2-1-3-14(16)18(23)24/h1-10,22H,(H,23,24).
What are the key properties of 2-[[5-chloro-3-[(4-chlorophenyl)sulfanylamino]-2-pyridinyl]oxy]benzoic acid?
2-[[5-chloro-3-[(4-chlorophenyl)sulfanylamino]-2-pyridinyl]oxy]benzoic acid has a molecular weight of 407.28 g/mol, XLogP of 6.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-3-[(4-chlorophenyl)sulfanylamino]-2-pyridinyl]oxy]benzoic acid is sourced from PubChem (CID 143484840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).