(3R,7S)-3-(furan-2-yl)-3-hydroxy-7-(4-methylsulfanylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile

C19H16N2O3S2 — CID 42486057

IUPAC(3R,7S)-3-(furan-2-yl)-3-hydroxy-7-(4-methylsulfanylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
SMILESCSc1ccc([C@@H]2CC(=O)N3C(=C2C#N)SC[C@]3(O)c2ccco2)cc1
InChIInChI=1S/C19H16N2O3S2/c1-25-13-6-4-12(5-7-13)14-9-17(22)21-18(15(14)10-20)26-11-19(21,23)16-3-2-8-24-16/h2-8,14,23H,9,11H2,1H3/t14-,19-/m0/s1
InChIKeyVSJDIYJJQBKKTR-LIRRHRJNSA-N
MW384.48 g/mol
LogP3.64
Rot. Bonds3

About (3R,7S)-3-(furan-2-yl)-3-hydroxy-7-(4-methylsulfanylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile

(3R,7S)-3-(furan-2-yl)-3-hydroxy-7-(4-methylsulfanylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile (PubChem CID 42486057) has the molecular formula C19H16N2O3S2 and a molecular weight of 384.48 g/mol. Its IUPAC name is (3R,7S)-3-(furan-2-yl)-3-hydroxy-7-(4-methylsulfanylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile.

Molecular Properties

Compound Name(3R,7S)-3-(furan-2-yl)-3-hydroxy-7-(4-methylsulfanylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
PubChem CID42486057
Molecular FormulaC19H16N2O3S2
Molecular Weight384.48 g/mol
Exact Mass384.06
IUPAC Name(3R,7S)-3-(furan-2-yl)-3-hydroxy-7-(4-methylsulfanylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
SMILESCSc1ccc([C@@H]2CC(=O)N3C(=C2C#N)SC[C@]3(O)c2ccco2)cc1
InChIInChI=1S/C19H16N2O3S2/c1-25-13-6-4-12(5-7-13)14-9-17(22)21-18(15(14)10-20)26-11-19(21,23)16-3-2-8-24-16/h2-8,14,23H,9,11H2,1H3/t14-,19-/m0/s1
InChIKeyVSJDIYJJQBKKTR-LIRRHRJNSA-N
XLogP3.64
TPSA77.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R,7S)-3-(furan-2-yl)-3-hydroxy-7-(4-methylsulfanylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,7S)-3-(furan-2-yl)-3-hydroxy-7-(4-methylsulfanylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile?
The IUPAC name of (3R,7S)-3-(furan-2-yl)-3-hydroxy-7-(4-methylsulfanylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile (CID 42486057) is (3R,7S)-3-(furan-2-yl)-3-hydroxy-7-(4-methylsulfanylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile.
What is the SMILES notation for (3R,7S)-3-(furan-2-yl)-3-hydroxy-7-(4-methylsulfanylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile?
The canonical SMILES for (3R,7S)-3-(furan-2-yl)-3-hydroxy-7-(4-methylsulfanylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile is CSc1ccc([C@@H]2CC(=O)N3C(=C2C#N)SC[C@]3(O)c2ccco2)cc1.
What is the InChIKey of (3R,7S)-3-(furan-2-yl)-3-hydroxy-7-(4-methylsulfanylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile?
The InChIKey is VSJDIYJJQBKKTR-LIRRHRJNSA-N. The full InChI is InChI=1S/C19H16N2O3S2/c1-25-13-6-4-12(5-7-13)14-9-17(22)21-18(15(14)10-20)26-11-19(21,23)16-3-2-8-24-16/h2-8,14,23H,9,11H2,1H3/t14-,19-/m0/s1.
What are the key properties of (3R,7S)-3-(furan-2-yl)-3-hydroxy-7-(4-methylsulfanylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile?
(3R,7S)-3-(furan-2-yl)-3-hydroxy-7-(4-methylsulfanylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile has a molecular weight of 384.48 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7S)-3-(furan-2-yl)-3-hydroxy-7-(4-methylsulfanylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile is sourced from PubChem (CID 42486057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).