[(5-chloro-2-pyridin-2-ylanilino)-[4-chloro-3-(trifluoromethyl)phenyl]-oxo-λ6-sulfanylidene]methanone

C19H11Cl2F3N2O2S — CID 159335812

IUPAC[(5-chloro-2-pyridin-2-ylanilino)-[4-chloro-3-(trifluoromethyl)phenyl]-oxo-λ6-sulfanylidene]methanone
SMILESO=C=S(=O)(Nc1cc(Cl)ccc1-c1ccccn1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C19H11Cl2F3N2O2S/c20-12-4-6-14(17-3-1-2-8-25-17)18(9-12)26-29(28,11-27)13-5-7-16(21)15(10-13)19(22,23)24/h1-10H,(H,26,28)
InChIKeyLFNCATAZSVJWDT-UHFFFAOYSA-N
MW459.28 g/mol
LogP5.81
Rot. Bonds4

About [(5-chloro-2-pyridin-2-ylanilino)-[4-chloro-3-(trifluoromethyl)phenyl]-oxo-λ6-sulfanylidene]methanone

[(5-chloro-2-pyridin-2-ylanilino)-[4-chloro-3-(trifluoromethyl)phenyl]-oxo-λ6-sulfanylidene]methanone (PubChem CID 159335812) has the molecular formula C19H11Cl2F3N2O2S and a molecular weight of 459.28 g/mol. Its IUPAC name is [(5-chloro-2-pyridin-2-ylanilino)-[4-chloro-3-(trifluoromethyl)phenyl]-oxo-λ6-sulfanylidene]methanone.

Molecular Properties

Compound Name[(5-chloro-2-pyridin-2-ylanilino)-[4-chloro-3-(trifluoromethyl)phenyl]-oxo-λ6-sulfanylidene]methanone
PubChem CID159335812
Molecular FormulaC19H11Cl2F3N2O2S
Molecular Weight459.28 g/mol
Exact Mass457.99
IUPAC Name[(5-chloro-2-pyridin-2-ylanilino)-[4-chloro-3-(trifluoromethyl)phenyl]-oxo-λ6-sulfanylidene]methanone
SMILESO=C=S(=O)(Nc1cc(Cl)ccc1-c1ccccn1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C19H11Cl2F3N2O2S/c20-12-4-6-14(17-3-1-2-8-25-17)18(9-12)26-29(28,11-27)13-5-7-16(21)15(10-13)19(22,23)24/h1-10H,(H,26,28)
InChIKeyLFNCATAZSVJWDT-UHFFFAOYSA-N
XLogP5.81
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.28
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(5-chloro-2-pyridin-2-ylanilino)-[4-chloro-3-(trifluoromethyl)phenyl]-oxo-λ6-sulfanylidene]methanone?
The IUPAC name of [(5-chloro-2-pyridin-2-ylanilino)-[4-chloro-3-(trifluoromethyl)phenyl]-oxo-λ6-sulfanylidene]methanone (CID 159335812) is [(5-chloro-2-pyridin-2-ylanilino)-[4-chloro-3-(trifluoromethyl)phenyl]-oxo-λ6-sulfanylidene]methanone.
What is the SMILES notation for [(5-chloro-2-pyridin-2-ylanilino)-[4-chloro-3-(trifluoromethyl)phenyl]-oxo-λ6-sulfanylidene]methanone?
The canonical SMILES for [(5-chloro-2-pyridin-2-ylanilino)-[4-chloro-3-(trifluoromethyl)phenyl]-oxo-λ6-sulfanylidene]methanone is O=C=S(=O)(Nc1cc(Cl)ccc1-c1ccccn1)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of [(5-chloro-2-pyridin-2-ylanilino)-[4-chloro-3-(trifluoromethyl)phenyl]-oxo-λ6-sulfanylidene]methanone?
The InChIKey is LFNCATAZSVJWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11Cl2F3N2O2S/c20-12-4-6-14(17-3-1-2-8-25-17)18(9-12)26-29(28,11-27)13-5-7-16(21)15(10-13)19(22,23)24/h1-10H,(H,26,28).
What are the key properties of [(5-chloro-2-pyridin-2-ylanilino)-[4-chloro-3-(trifluoromethyl)phenyl]-oxo-λ6-sulfanylidene]methanone?
[(5-chloro-2-pyridin-2-ylanilino)-[4-chloro-3-(trifluoromethyl)phenyl]-oxo-λ6-sulfanylidene]methanone has a molecular weight of 459.28 g/mol, XLogP of 5.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-chloro-2-pyridin-2-ylanilino)-[4-chloro-3-(trifluoromethyl)phenyl]-oxo-λ6-sulfanylidene]methanone is sourced from PubChem (CID 159335812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).