[(1S,2R)-2-methoxycyclopentyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate

C16H19NO4S — CID 96523603

IUPAC[(1S,2R)-2-methoxycyclopentyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
SMILESCO[C@@H]1CCC[C@@H]1OC(=O)CN1C(=O)CSc2ccccc21
InChIInChI=1S/C16H19NO4S/c1-20-12-6-4-7-13(12)21-16(19)9-17-11-5-2-3-8-14(11)22-10-15(17)18/h2-3,5,8,12-13H,4,6-7,9-10H2,1H3/t12-,13+/m1/s1
InChIKeyNKIVRMBHWTYBQQ-OLZOCXBDSA-N
MW321.40 g/mol
LogP2.24
Rot. Bonds4

About [(1S,2R)-2-methoxycyclopentyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate

[(1S,2R)-2-methoxycyclopentyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate (PubChem CID 96523603) has the molecular formula C16H19NO4S and a molecular weight of 321.40 g/mol. Its IUPAC name is [(1S,2R)-2-methoxycyclopentyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate.

Molecular Properties

Compound Name[(1S,2R)-2-methoxycyclopentyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
PubChem CID96523603
Molecular FormulaC16H19NO4S
Molecular Weight321.40 g/mol
Exact Mass321.10
IUPAC Name[(1S,2R)-2-methoxycyclopentyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
SMILESCO[C@@H]1CCC[C@@H]1OC(=O)CN1C(=O)CSc2ccccc21
InChIInChI=1S/C16H19NO4S/c1-20-12-6-4-7-13(12)21-16(19)9-17-11-5-2-3-8-14(11)22-10-15(17)18/h2-3,5,8,12-13H,4,6-7,9-10H2,1H3/t12-,13+/m1/s1
InChIKeyNKIVRMBHWTYBQQ-OLZOCXBDSA-N
XLogP2.24
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-methoxycyclopentyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate?
The IUPAC name of [(1S,2R)-2-methoxycyclopentyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate (CID 96523603) is [(1S,2R)-2-methoxycyclopentyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate.
What is the SMILES notation for [(1S,2R)-2-methoxycyclopentyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate?
The canonical SMILES for [(1S,2R)-2-methoxycyclopentyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate is CO[C@@H]1CCC[C@@H]1OC(=O)CN1C(=O)CSc2ccccc21.
What is the InChIKey of [(1S,2R)-2-methoxycyclopentyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate?
The InChIKey is NKIVRMBHWTYBQQ-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H19NO4S/c1-20-12-6-4-7-13(12)21-16(19)9-17-11-5-2-3-8-14(11)22-10-15(17)18/h2-3,5,8,12-13H,4,6-7,9-10H2,1H3/t12-,13+/m1/s1.
What are the key properties of [(1S,2R)-2-methoxycyclopentyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate?
[(1S,2R)-2-methoxycyclopentyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate has a molecular weight of 321.40 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-methoxycyclopentyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate is sourced from PubChem (CID 96523603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).