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

C23H19NO4S — CID 7696027

IUPAC[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 4-hydroxybenzoate
SMILESO=C(OCC(=O)N1c2ccccc2SC[C@@H]1c1ccccc1)c1ccc(O)cc1
InChIInChI=1S/C23H19NO4S/c25-18-12-10-17(11-13-18)23(27)28-14-22(26)24-19-8-4-5-9-21(19)29-15-20(24)16-6-2-1-3-7-16/h1-13,20,25H,14-15H2/t20-/m1/s1
InChIKeyUDZQPYCLJQNXCU-HXUWFJFHSA-N
MW405.48 g/mol
LogP4.43
Rot. Bonds4

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

[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 4-hydroxybenzoate (PubChem CID 7696027) has the molecular formula C23H19NO4S and a molecular weight of 405.48 g/mol. Its IUPAC name is [2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 4-hydroxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 4-hydroxybenzoate
PubChem CID7696027
Molecular FormulaC23H19NO4S
Molecular Weight405.48 g/mol
Exact Mass405.10
IUPAC Name[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 4-hydroxybenzoate
SMILESO=C(OCC(=O)N1c2ccccc2SC[C@@H]1c1ccccc1)c1ccc(O)cc1
InChIInChI=1S/C23H19NO4S/c25-18-12-10-17(11-13-18)23(27)28-14-22(26)24-19-8-4-5-9-21(19)29-15-20(24)16-6-2-1-3-7-16/h1-13,20,25H,14-15H2/t20-/m1/s1
InChIKeyUDZQPYCLJQNXCU-HXUWFJFHSA-N
XLogP4.43
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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] 4-hydroxybenzoate?
The IUPAC name of [2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 4-hydroxybenzoate (CID 7696027) is [2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 4-hydroxybenzoate.
What is the SMILES notation for [2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 4-hydroxybenzoate?
The canonical SMILES for [2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 4-hydroxybenzoate is O=C(OCC(=O)N1c2ccccc2SC[C@@H]1c1ccccc1)c1ccc(O)cc1.
What is the InChIKey of [2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 4-hydroxybenzoate?
The InChIKey is UDZQPYCLJQNXCU-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H19NO4S/c25-18-12-10-17(11-13-18)23(27)28-14-22(26)24-19-8-4-5-9-21(19)29-15-20(24)16-6-2-1-3-7-16/h1-13,20,25H,14-15H2/t20-/m1/s1.
What are the key properties of [2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 4-hydroxybenzoate?
[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 4-hydroxybenzoate has a molecular weight of 405.48 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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] 4-hydroxybenzoate is sourced from PubChem (CID 7696027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).