[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] cyclopentanecarboxylate

C22H23NO3S — CID 7699247

IUPAC[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] cyclopentanecarboxylate
SMILESO=C(OCC(=O)N1c2ccccc2SC[C@@H]1c1ccccc1)C1CCCC1
InChIInChI=1S/C22H23NO3S/c24-21(14-26-22(25)17-10-4-5-11-17)23-18-12-6-7-13-20(18)27-15-19(23)16-8-2-1-3-9-16/h1-3,6-9,12-13,17,19H,4-5,10-11,14-15H2/t19-/m1/s1
InChIKeyRNJAVXGZRXZPAJ-LJQANCHMSA-N
MW381.50 g/mol
LogP4.60
Rot. Bonds4

About [2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] cyclopentanecarboxylate

[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] cyclopentanecarboxylate (PubChem CID 7699247) has the molecular formula C22H23NO3S and a molecular weight of 381.50 g/mol. Its IUPAC name is [2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] cyclopentanecarboxylate.

Molecular Properties

Compound Name[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] cyclopentanecarboxylate
PubChem CID7699247
Molecular FormulaC22H23NO3S
Molecular Weight381.50 g/mol
Exact Mass381.14
IUPAC Name[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] cyclopentanecarboxylate
SMILESO=C(OCC(=O)N1c2ccccc2SC[C@@H]1c1ccccc1)C1CCCC1
InChIInChI=1S/C22H23NO3S/c24-21(14-26-22(25)17-10-4-5-11-17)23-18-12-6-7-13-20(18)27-15-19(23)16-8-2-1-3-9-16/h1-3,6-9,12-13,17,19H,4-5,10-11,14-15H2/t19-/m1/s1
InChIKeyRNJAVXGZRXZPAJ-LJQANCHMSA-N
XLogP4.60
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] cyclopentanecarboxylate?
The IUPAC name of [2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] cyclopentanecarboxylate (CID 7699247) is [2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] cyclopentanecarboxylate.
What is the SMILES notation for [2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] cyclopentanecarboxylate?
The canonical SMILES for [2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] cyclopentanecarboxylate is O=C(OCC(=O)N1c2ccccc2SC[C@@H]1c1ccccc1)C1CCCC1.
What is the InChIKey of [2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] cyclopentanecarboxylate?
The InChIKey is RNJAVXGZRXZPAJ-LJQANCHMSA-N. The full InChI is InChI=1S/C22H23NO3S/c24-21(14-26-22(25)17-10-4-5-11-17)23-18-12-6-7-13-20(18)27-15-19(23)16-8-2-1-3-9-16/h1-3,6-9,12-13,17,19H,4-5,10-11,14-15H2/t19-/m1/s1.
What are the key properties of [2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] cyclopentanecarboxylate?
[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] cyclopentanecarboxylate has a molecular weight of 381.50 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] cyclopentanecarboxylate is sourced from PubChem (CID 7699247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).