(3R,6S,7S,8aS)-5-oxo-7-phenyl-6-[(2,2,2-trifluoroacetyl)amino]-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid

C16H15F3N2O4S — CID 101253170

IUPAC(3R,6S,7S,8aS)-5-oxo-7-phenyl-6-[(2,2,2-trifluoroacetyl)amino]-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CS[C@H]2C[C@@H](c3ccccc3)[C@H](NC(=O)C(F)(F)F)C(=O)N21
InChIInChI=1S/C16H15F3N2O4S/c17-16(18,19)15(25)20-12-9(8-4-2-1-3-5-8)6-11-21(13(12)22)10(7-26-11)14(23)24/h1-5,9-12H,6-7H2,(H,20,25)(H,23,24)/t9-,10-,11-,12-/m0/s1
InChIKeyCQMWRFQMPQJCHB-BJDJZHNGSA-N
MW388.37 g/mol
LogP1.58
Rot. Bonds3

About (3R,6S,7S,8aS)-5-oxo-7-phenyl-6-[(2,2,2-trifluoroacetyl)amino]-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid

(3R,6S,7S,8aS)-5-oxo-7-phenyl-6-[(2,2,2-trifluoroacetyl)amino]-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (PubChem CID 101253170) has the molecular formula C16H15F3N2O4S and a molecular weight of 388.37 g/mol. Its IUPAC name is (3R,6S,7S,8aS)-5-oxo-7-phenyl-6-[(2,2,2-trifluoroacetyl)amino]-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,6S,7S,8aS)-5-oxo-7-phenyl-6-[(2,2,2-trifluoroacetyl)amino]-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
PubChem CID101253170
Molecular FormulaC16H15F3N2O4S
Molecular Weight388.37 g/mol
Exact Mass388.07
IUPAC Name(3R,6S,7S,8aS)-5-oxo-7-phenyl-6-[(2,2,2-trifluoroacetyl)amino]-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CS[C@H]2C[C@@H](c3ccccc3)[C@H](NC(=O)C(F)(F)F)C(=O)N21
InChIInChI=1S/C16H15F3N2O4S/c17-16(18,19)15(25)20-12-9(8-4-2-1-3-5-8)6-11-21(13(12)22)10(7-26-11)14(23)24/h1-5,9-12H,6-7H2,(H,20,25)(H,23,24)/t9-,10-,11-,12-/m0/s1
InChIKeyCQMWRFQMPQJCHB-BJDJZHNGSA-N
XLogP1.58
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R,6S,7S,8aS)-5-oxo-7-phenyl-6-[(2,2,2-trifluoroacetyl)amino]-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6S,7S,8aS)-5-oxo-7-phenyl-6-[(2,2,2-trifluoroacetyl)amino]-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The IUPAC name of (3R,6S,7S,8aS)-5-oxo-7-phenyl-6-[(2,2,2-trifluoroacetyl)amino]-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (CID 101253170) is (3R,6S,7S,8aS)-5-oxo-7-phenyl-6-[(2,2,2-trifluoroacetyl)amino]-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid.
What is the SMILES notation for (3R,6S,7S,8aS)-5-oxo-7-phenyl-6-[(2,2,2-trifluoroacetyl)amino]-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The canonical SMILES for (3R,6S,7S,8aS)-5-oxo-7-phenyl-6-[(2,2,2-trifluoroacetyl)amino]-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is O=C(O)[C@@H]1CS[C@H]2C[C@@H](c3ccccc3)[C@H](NC(=O)C(F)(F)F)C(=O)N21.
What is the InChIKey of (3R,6S,7S,8aS)-5-oxo-7-phenyl-6-[(2,2,2-trifluoroacetyl)amino]-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The InChIKey is CQMWRFQMPQJCHB-BJDJZHNGSA-N. The full InChI is InChI=1S/C16H15F3N2O4S/c17-16(18,19)15(25)20-12-9(8-4-2-1-3-5-8)6-11-21(13(12)22)10(7-26-11)14(23)24/h1-5,9-12H,6-7H2,(H,20,25)(H,23,24)/t9-,10-,11-,12-/m0/s1.
What are the key properties of (3R,6S,7S,8aS)-5-oxo-7-phenyl-6-[(2,2,2-trifluoroacetyl)amino]-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
(3R,6S,7S,8aS)-5-oxo-7-phenyl-6-[(2,2,2-trifluoroacetyl)amino]-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid has a molecular weight of 388.37 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,7S,8aS)-5-oxo-7-phenyl-6-[(2,2,2-trifluoroacetyl)amino]-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is sourced from PubChem (CID 101253170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).