(4S,7S,10aS)-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylic acid

C12H15F3N2O4S — CID 57168875

IUPAC(4S,7S,10aS)-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylic acid
SMILESO=C(O)[C@@H]1CCC[C@@H]2SCC[C@H](NC(=O)C(F)(F)F)C(=O)N21
InChIInChI=1S/C12H15F3N2O4S/c13-12(14,15)11(21)16-6-4-5-22-8-3-1-2-7(10(19)20)17(8)9(6)18/h6-8H,1-5H2,(H,16,21)(H,19,20)/t6-,7-,8-/m0/s1
InChIKeyRWDMHYROZAPZBK-FXQIFTODSA-N
MW340.32 g/mol
LogP0.96
Rot. Bonds2

About (4S,7S,10aS)-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylic acid

(4S,7S,10aS)-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylic acid (PubChem CID 57168875) has the molecular formula C12H15F3N2O4S and a molecular weight of 340.32 g/mol. Its IUPAC name is (4S,7S,10aS)-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylic acid.

Molecular Properties

Compound Name(4S,7S,10aS)-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylic acid
PubChem CID57168875
Molecular FormulaC12H15F3N2O4S
Molecular Weight340.32 g/mol
Exact Mass340.07
IUPAC Name(4S,7S,10aS)-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylic acid
SMILESO=C(O)[C@@H]1CCC[C@@H]2SCC[C@H](NC(=O)C(F)(F)F)C(=O)N21
InChIInChI=1S/C12H15F3N2O4S/c13-12(14,15)11(21)16-6-4-5-22-8-3-1-2-7(10(19)20)17(8)9(6)18/h6-8H,1-5H2,(H,16,21)(H,19,20)/t6-,7-,8-/m0/s1
InChIKeyRWDMHYROZAPZBK-FXQIFTODSA-N
XLogP0.96
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.32
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4S,7S,10aS)-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,7S,10aS)-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylic acid?
The IUPAC name of (4S,7S,10aS)-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylic acid (CID 57168875) is (4S,7S,10aS)-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylic acid.
What is the SMILES notation for (4S,7S,10aS)-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylic acid?
The canonical SMILES for (4S,7S,10aS)-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylic acid is O=C(O)[C@@H]1CCC[C@@H]2SCC[C@H](NC(=O)C(F)(F)F)C(=O)N21.
What is the InChIKey of (4S,7S,10aS)-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylic acid?
The InChIKey is RWDMHYROZAPZBK-FXQIFTODSA-N. The full InChI is InChI=1S/C12H15F3N2O4S/c13-12(14,15)11(21)16-6-4-5-22-8-3-1-2-7(10(19)20)17(8)9(6)18/h6-8H,1-5H2,(H,16,21)(H,19,20)/t6-,7-,8-/m0/s1.
What are the key properties of (4S,7S,10aS)-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylic acid?
(4S,7S,10aS)-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylic acid has a molecular weight of 340.32 g/mol, XLogP of 0.96, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S,10aS)-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylic acid is sourced from PubChem (CID 57168875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).