[2-[2-[(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)amino]-2-oxo-1-phenylethyl]phenyl] acetate

C22H20N2O4S — CID 135068790

IUPAC[2-[2-[(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)amino]-2-oxo-1-phenylethyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(C(=O)N=S(C)(=O)c1ccccn1)c1ccccc1
InChIInChI=1S/C22H20N2O4S/c1-16(25)28-19-13-7-6-12-18(19)21(17-10-4-3-5-11-17)22(26)24-29(2,27)20-14-8-9-15-23-20/h3-15,21H,1-2H3
InChIKeyXWYJASABNRGOEM-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.82
Rot. Bonds5

About [2-[2-[(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)amino]-2-oxo-1-phenylethyl]phenyl] acetate

[2-[2-[(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)amino]-2-oxo-1-phenylethyl]phenyl] acetate (PubChem CID 135068790) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is [2-[2-[(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)amino]-2-oxo-1-phenylethyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[2-[(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)amino]-2-oxo-1-phenylethyl]phenyl] acetate
PubChem CID135068790
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC Name[2-[2-[(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)amino]-2-oxo-1-phenylethyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(C(=O)N=S(C)(=O)c1ccccn1)c1ccccc1
InChIInChI=1S/C22H20N2O4S/c1-16(25)28-19-13-7-6-12-18(19)21(17-10-4-3-5-11-17)22(26)24-29(2,27)20-14-8-9-15-23-20/h3-15,21H,1-2H3
InChIKeyXWYJASABNRGOEM-UHFFFAOYSA-N
XLogP3.82
TPSA85.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)amino]-2-oxo-1-phenylethyl]phenyl] acetate?
The IUPAC name of [2-[2-[(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)amino]-2-oxo-1-phenylethyl]phenyl] acetate (CID 135068790) is [2-[2-[(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)amino]-2-oxo-1-phenylethyl]phenyl] acetate.
What is the SMILES notation for [2-[2-[(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)amino]-2-oxo-1-phenylethyl]phenyl] acetate?
The canonical SMILES for [2-[2-[(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)amino]-2-oxo-1-phenylethyl]phenyl] acetate is CC(=O)Oc1ccccc1C(C(=O)N=S(C)(=O)c1ccccn1)c1ccccc1.
What is the InChIKey of [2-[2-[(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)amino]-2-oxo-1-phenylethyl]phenyl] acetate?
The InChIKey is XWYJASABNRGOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4S/c1-16(25)28-19-13-7-6-12-18(19)21(17-10-4-3-5-11-17)22(26)24-29(2,27)20-14-8-9-15-23-20/h3-15,21H,1-2H3.
What are the key properties of [2-[2-[(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)amino]-2-oxo-1-phenylethyl]phenyl] acetate?
[2-[2-[(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)amino]-2-oxo-1-phenylethyl]phenyl] acetate has a molecular weight of 408.48 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)amino]-2-oxo-1-phenylethyl]phenyl] acetate is sourced from PubChem (CID 135068790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).