[5-fluoro-2-[2-[(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)amino]-2-oxoethyl]phenyl] acetate

C16H15FN2O4S — CID 135067043

IUPAC[5-fluoro-2-[2-[(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)amino]-2-oxoethyl]phenyl] acetate
SMILESCC(=O)Oc1cc(F)ccc1CC(=O)N=S(C)(=O)c1ccccn1
InChIInChI=1S/C16H15FN2O4S/c1-11(20)23-14-10-13(17)7-6-12(14)9-15(21)19-24(2,22)16-5-3-4-8-18-16/h3-8,10H,9H2,1-2H3
InChIKeyUTNTXNMKUOLOPZ-UHFFFAOYSA-N
MW350.37 g/mol
LogP2.37
Rot. Bonds4

About [5-fluoro-2-[2-[(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)amino]-2-oxoethyl]phenyl] acetate

[5-fluoro-2-[2-[(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)amino]-2-oxoethyl]phenyl] acetate (PubChem CID 135067043) has the molecular formula C16H15FN2O4S and a molecular weight of 350.37 g/mol. Its IUPAC name is [5-fluoro-2-[2-[(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)amino]-2-oxoethyl]phenyl] acetate.

Molecular Properties

Compound Name[5-fluoro-2-[2-[(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)amino]-2-oxoethyl]phenyl] acetate
PubChem CID135067043
Molecular FormulaC16H15FN2O4S
Molecular Weight350.37 g/mol
Exact Mass350.07
IUPAC Name[5-fluoro-2-[2-[(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)amino]-2-oxoethyl]phenyl] acetate
SMILESCC(=O)Oc1cc(F)ccc1CC(=O)N=S(C)(=O)c1ccccn1
InChIInChI=1S/C16H15FN2O4S/c1-11(20)23-14-10-13(17)7-6-12(14)9-15(21)19-24(2,22)16-5-3-4-8-18-16/h3-8,10H,9H2,1-2H3
InChIKeyUTNTXNMKUOLOPZ-UHFFFAOYSA-N
XLogP2.37
TPSA85.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-N-(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)propanamide
CID 125498117
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CID 135069265
2-[(2-chloro-4-fluorophenyl)methylsulfonyl]pyridine
CID 47038670
[2-(aminomethyl)-4-fluorophenyl] acetate
CID 151844429
N-(2-ethoxy-4-fluorophenyl)-N-(pyridin-2-ylmethyl)methanesulfonamide
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2-acetyloxy-4-fluorobenzoic acid
CID 15902067
2-(4-fluoro-2-methylphenyl)-1-(5-pyridin-2-ylsulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)ethanone
CID 146530250
[2-[(2-chloro-3-methylsulfonylphenyl)methyl]-4-fluorophenyl] acetate
CID 91477239
N-[(4-fluorophenyl)methyl]-N-methyl-2-pyridin-2-ylsulfonylacetamide
CID 53499045
[2-[(pyridine-2-carbonylamino)methyl]phenyl] acetate
CID 102173247
[4-fluoro-2-(1-phenyl-2-pyridin-4-ylethyl)phenyl] acetate
CID 171060836
1-(5-fluoro-2-methoxyphenyl)-2-pyridin-2-ylethanone
CID 82769914

Frequently Asked Questions

What is the IUPAC name of [5-fluoro-2-[2-[(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)amino]-2-oxoethyl]phenyl] acetate?
The IUPAC name of [5-fluoro-2-[2-[(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)amino]-2-oxoethyl]phenyl] acetate (CID 135067043) is [5-fluoro-2-[2-[(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)amino]-2-oxoethyl]phenyl] acetate.
What is the SMILES notation for [5-fluoro-2-[2-[(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)amino]-2-oxoethyl]phenyl] acetate?
The canonical SMILES for [5-fluoro-2-[2-[(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)amino]-2-oxoethyl]phenyl] acetate is CC(=O)Oc1cc(F)ccc1CC(=O)N=S(C)(=O)c1ccccn1.
What is the InChIKey of [5-fluoro-2-[2-[(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)amino]-2-oxoethyl]phenyl] acetate?
The InChIKey is UTNTXNMKUOLOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O4S/c1-11(20)23-14-10-13(17)7-6-12(14)9-15(21)19-24(2,22)16-5-3-4-8-18-16/h3-8,10H,9H2,1-2H3.
What are the key properties of [5-fluoro-2-[2-[(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)amino]-2-oxoethyl]phenyl] acetate?
[5-fluoro-2-[2-[(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)amino]-2-oxoethyl]phenyl] acetate has a molecular weight of 350.37 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-2-[2-[(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)amino]-2-oxoethyl]phenyl] acetate is sourced from PubChem (CID 135067043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).