2-[(2S)-5-(1,3-dioxoisoindol-2-yl)-4-oxo-2-phenyl-1,3-thiazinan-3-yl]acetic acid

C20H16N2O5S — CID 70059603

IUPAC2-[(2S)-5-(1,3-dioxoisoindol-2-yl)-4-oxo-2-phenyl-1,3-thiazinan-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)C(N2C(=O)c3ccccc3C2=O)CS[C@H]1c1ccccc1
InChIInChI=1S/C20H16N2O5S/c23-16(24)10-21-19(27)15(11-28-20(21)12-6-2-1-3-7-12)22-17(25)13-8-4-5-9-14(13)18(22)26/h1-9,15,20H,10-11H2,(H,23,24)/t15?,20-/m0/s1
InChIKeyJRGZTWMPFYNILH-MBABXSBOSA-N
MW396.42 g/mol
LogP2.01
Rot. Bonds4

About 2-[(2S)-5-(1,3-dioxoisoindol-2-yl)-4-oxo-2-phenyl-1,3-thiazinan-3-yl]acetic acid

2-[(2S)-5-(1,3-dioxoisoindol-2-yl)-4-oxo-2-phenyl-1,3-thiazinan-3-yl]acetic acid (PubChem CID 70059603) has the molecular formula C20H16N2O5S and a molecular weight of 396.42 g/mol. Its IUPAC name is 2-[(2S)-5-(1,3-dioxoisoindol-2-yl)-4-oxo-2-phenyl-1,3-thiazinan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-5-(1,3-dioxoisoindol-2-yl)-4-oxo-2-phenyl-1,3-thiazinan-3-yl]acetic acid
PubChem CID70059603
Molecular FormulaC20H16N2O5S
Molecular Weight396.42 g/mol
Exact Mass396.08
IUPAC Name2-[(2S)-5-(1,3-dioxoisoindol-2-yl)-4-oxo-2-phenyl-1,3-thiazinan-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)C(N2C(=O)c3ccccc3C2=O)CS[C@H]1c1ccccc1
InChIInChI=1S/C20H16N2O5S/c23-16(24)10-21-19(27)15(11-28-20(21)12-6-2-1-3-7-12)22-17(25)13-8-4-5-9-14(13)18(22)26/h1-9,15,20H,10-11H2,(H,23,24)/t15?,20-/m0/s1
InChIKeyJRGZTWMPFYNILH-MBABXSBOSA-N
XLogP2.01
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-5-(1,3-dioxoisoindol-2-yl)-4-oxo-2-phenyl-1,3-thiazinan-3-yl]acetic acid?
The IUPAC name of 2-[(2S)-5-(1,3-dioxoisoindol-2-yl)-4-oxo-2-phenyl-1,3-thiazinan-3-yl]acetic acid (CID 70059603) is 2-[(2S)-5-(1,3-dioxoisoindol-2-yl)-4-oxo-2-phenyl-1,3-thiazinan-3-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-5-(1,3-dioxoisoindol-2-yl)-4-oxo-2-phenyl-1,3-thiazinan-3-yl]acetic acid?
The canonical SMILES for 2-[(2S)-5-(1,3-dioxoisoindol-2-yl)-4-oxo-2-phenyl-1,3-thiazinan-3-yl]acetic acid is O=C(O)CN1C(=O)C(N2C(=O)c3ccccc3C2=O)CS[C@H]1c1ccccc1.
What is the InChIKey of 2-[(2S)-5-(1,3-dioxoisoindol-2-yl)-4-oxo-2-phenyl-1,3-thiazinan-3-yl]acetic acid?
The InChIKey is JRGZTWMPFYNILH-MBABXSBOSA-N. The full InChI is InChI=1S/C20H16N2O5S/c23-16(24)10-21-19(27)15(11-28-20(21)12-6-2-1-3-7-12)22-17(25)13-8-4-5-9-14(13)18(22)26/h1-9,15,20H,10-11H2,(H,23,24)/t15?,20-/m0/s1.
What are the key properties of 2-[(2S)-5-(1,3-dioxoisoindol-2-yl)-4-oxo-2-phenyl-1,3-thiazinan-3-yl]acetic acid?
2-[(2S)-5-(1,3-dioxoisoindol-2-yl)-4-oxo-2-phenyl-1,3-thiazinan-3-yl]acetic acid has a molecular weight of 396.42 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-5-(1,3-dioxoisoindol-2-yl)-4-oxo-2-phenyl-1,3-thiazinan-3-yl]acetic acid is sourced from PubChem (CID 70059603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).