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

C22H17F3N2O3S — CID 42497409

IUPAC(3S,7R)-3-hydroxy-3-(3-methoxyphenyl)-5-oxo-7-[4-(trifluoromethyl)phenyl]-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
SMILESCOc1cccc([C@]2(O)CSC3=C(C#N)[C@@H](c4ccc(C(F)(F)F)cc4)CC(=O)N32)c1
InChIInChI=1S/C22H17F3N2O3S/c1-30-16-4-2-3-15(9-16)21(29)12-31-20-18(11-26)17(10-19(28)27(20)21)13-5-7-14(8-6-13)22(23,24)25/h2-9,17,29H,10,12H2,1H3/t17-,21-/m1/s1
InChIKeyQVHSREMGVUXIBH-DYESRHJHSA-N
MW446.45 g/mol
LogP4.36
Rot. Bonds3

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

(3S,7R)-3-hydroxy-3-(3-methoxyphenyl)-5-oxo-7-[4-(trifluoromethyl)phenyl]-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile (PubChem CID 42497409) has the molecular formula C22H17F3N2O3S and a molecular weight of 446.45 g/mol. Its IUPAC name is (3S,7R)-3-hydroxy-3-(3-methoxyphenyl)-5-oxo-7-[4-(trifluoromethyl)phenyl]-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile.

Molecular Properties

Compound Name(3S,7R)-3-hydroxy-3-(3-methoxyphenyl)-5-oxo-7-[4-(trifluoromethyl)phenyl]-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
PubChem CID42497409
Molecular FormulaC22H17F3N2O3S
Molecular Weight446.45 g/mol
Exact Mass446.09
IUPAC Name(3S,7R)-3-hydroxy-3-(3-methoxyphenyl)-5-oxo-7-[4-(trifluoromethyl)phenyl]-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
SMILESCOc1cccc([C@]2(O)CSC3=C(C#N)[C@@H](c4ccc(C(F)(F)F)cc4)CC(=O)N32)c1
InChIInChI=1S/C22H17F3N2O3S/c1-30-16-4-2-3-15(9-16)21(29)12-31-20-18(11-26)17(10-19(28)27(20)21)13-5-7-14(8-6-13)22(23,24)25/h2-9,17,29H,10,12H2,1H3/t17-,21-/m1/s1
InChIKeyQVHSREMGVUXIBH-DYESRHJHSA-N
XLogP4.36
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.45
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,7R)-3-hydroxy-3-(3-methoxyphenyl)-5-oxo-7-[4-(trifluoromethyl)phenyl]-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 (3S,7R)-3-hydroxy-3-(3-methoxyphenyl)-5-oxo-7-[4-(trifluoromethyl)phenyl]-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile?
The IUPAC name of (3S,7R)-3-hydroxy-3-(3-methoxyphenyl)-5-oxo-7-[4-(trifluoromethyl)phenyl]-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile (CID 42497409) is (3S,7R)-3-hydroxy-3-(3-methoxyphenyl)-5-oxo-7-[4-(trifluoromethyl)phenyl]-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile.
What is the SMILES notation for (3S,7R)-3-hydroxy-3-(3-methoxyphenyl)-5-oxo-7-[4-(trifluoromethyl)phenyl]-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile?
The canonical SMILES for (3S,7R)-3-hydroxy-3-(3-methoxyphenyl)-5-oxo-7-[4-(trifluoromethyl)phenyl]-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile is COc1cccc([C@]2(O)CSC3=C(C#N)[C@@H](c4ccc(C(F)(F)F)cc4)CC(=O)N32)c1.
What is the InChIKey of (3S,7R)-3-hydroxy-3-(3-methoxyphenyl)-5-oxo-7-[4-(trifluoromethyl)phenyl]-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile?
The InChIKey is QVHSREMGVUXIBH-DYESRHJHSA-N. The full InChI is InChI=1S/C22H17F3N2O3S/c1-30-16-4-2-3-15(9-16)21(29)12-31-20-18(11-26)17(10-19(28)27(20)21)13-5-7-14(8-6-13)22(23,24)25/h2-9,17,29H,10,12H2,1H3/t17-,21-/m1/s1.
What are the key properties of (3S,7R)-3-hydroxy-3-(3-methoxyphenyl)-5-oxo-7-[4-(trifluoromethyl)phenyl]-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile?
(3S,7R)-3-hydroxy-3-(3-methoxyphenyl)-5-oxo-7-[4-(trifluoromethyl)phenyl]-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile has a molecular weight of 446.45 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R)-3-hydroxy-3-(3-methoxyphenyl)-5-oxo-7-[4-(trifluoromethyl)phenyl]-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile is sourced from PubChem (CID 42497409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).