3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyliminomethyl]-4-hydroxy-1-methylquinolin-2-one

C19H15ClF3N3O2S — CID 135675639

IUPAC3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyliminomethyl]-4-hydroxy-1-methylquinolin-2-one
SMILESCn1c(=O)c(/C=N/CCSc2ncc(C(F)(F)F)cc2Cl)c(O)c2ccccc21
InChIInChI=1S/C19H15ClF3N3O2S/c1-26-15-5-3-2-4-12(15)16(27)13(18(26)28)10-24-6-7-29-17-14(20)8-11(9-25-17)19(21,22)23/h2-5,8-10,27H,6-7H2,1H3/b24-10+
InChIKeyIMXQRXUGQWMXQG-YSURURNPSA-N
MW441.86 g/mol
LogP4.52
Rot. Bonds5

About 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyliminomethyl]-4-hydroxy-1-methylquinolin-2-one

3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyliminomethyl]-4-hydroxy-1-methylquinolin-2-one (PubChem CID 135675639) has the molecular formula C19H15ClF3N3O2S and a molecular weight of 441.86 g/mol. Its IUPAC name is 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyliminomethyl]-4-hydroxy-1-methylquinolin-2-one.

Molecular Properties

Compound Name3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyliminomethyl]-4-hydroxy-1-methylquinolin-2-one
PubChem CID135675639
Molecular FormulaC19H15ClF3N3O2S
Molecular Weight441.86 g/mol
Exact Mass441.05
IUPAC Name3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyliminomethyl]-4-hydroxy-1-methylquinolin-2-one
SMILESCn1c(=O)c(/C=N/CCSc2ncc(C(F)(F)F)cc2Cl)c(O)c2ccccc21
InChIInChI=1S/C19H15ClF3N3O2S/c1-26-15-5-3-2-4-12(15)16(27)13(18(26)28)10-24-6-7-29-17-14(20)8-11(9-25-17)19(21,22)23/h2-5,8-10,27H,6-7H2,1H3/b24-10+
InChIKeyIMXQRXUGQWMXQG-YSURURNPSA-N
XLogP4.52
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.86
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyliminomethyl]-4-hydroxy-1-methylquinolin-2-one?
The IUPAC name of 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyliminomethyl]-4-hydroxy-1-methylquinolin-2-one (CID 135675639) is 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyliminomethyl]-4-hydroxy-1-methylquinolin-2-one.
What is the SMILES notation for 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyliminomethyl]-4-hydroxy-1-methylquinolin-2-one?
The canonical SMILES for 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyliminomethyl]-4-hydroxy-1-methylquinolin-2-one is Cn1c(=O)c(/C=N/CCSc2ncc(C(F)(F)F)cc2Cl)c(O)c2ccccc21.
What is the InChIKey of 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyliminomethyl]-4-hydroxy-1-methylquinolin-2-one?
The InChIKey is IMXQRXUGQWMXQG-YSURURNPSA-N. The full InChI is InChI=1S/C19H15ClF3N3O2S/c1-26-15-5-3-2-4-12(15)16(27)13(18(26)28)10-24-6-7-29-17-14(20)8-11(9-25-17)19(21,22)23/h2-5,8-10,27H,6-7H2,1H3/b24-10+.
What are the key properties of 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyliminomethyl]-4-hydroxy-1-methylquinolin-2-one?
3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyliminomethyl]-4-hydroxy-1-methylquinolin-2-one has a molecular weight of 441.86 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyliminomethyl]-4-hydroxy-1-methylquinolin-2-one is sourced from PubChem (CID 135675639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).