[(3S)-2-ethyl-4-(2-hydroxyethylimino)-1,1-dioxo-3H-1lambda6,2-benzothiazin-3-yl]-phenylmethanone

C19H20N2O4S — CID 7395864

IUPAC[(3S)-2-ethyl-4-(2-hydroxyethylimino)-1,1-dioxo-3H-1lambda6,2-benzothiazin-3-yl]-phenylmethanone
SMILESCCN1[C@H](C(=O)c2ccccc2)/C(=N/CCO)c2ccccc2S1(=O)=O
InChIInChI=1S/C19H20N2O4S/c1-2-21-18(19(23)14-8-4-3-5-9-14)17(20-12-13-22)15-10-6-7-11-16(15)26(21,24)25/h3-11,18,22H,2,12-13H2,1H3/b20-17+/t18-/m0/s1
InChIKeyAOLUXOZOEIIXFD-ONZPZFSWSA-N
MW372.45 g/mol
LogP1.74
Rot. Bonds5

About [(3S)-2-ethyl-4-(2-hydroxyethylimino)-1,1-dioxo-3H-1lambda6,2-benzothiazin-3-yl]-phenylmethanone

[(3S)-2-ethyl-4-(2-hydroxyethylimino)-1,1-dioxo-3H-1lambda6,2-benzothiazin-3-yl]-phenylmethanone (PubChem CID 7395864) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is [(3S)-2-ethyl-4-(2-hydroxyethylimino)-1,1-dioxo-3H-1lambda6,2-benzothiazin-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3S)-2-ethyl-4-(2-hydroxyethylimino)-1,1-dioxo-3H-1lambda6,2-benzothiazin-3-yl]-phenylmethanone
PubChem CID7395864
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Name[(3S)-2-ethyl-4-(2-hydroxyethylimino)-1,1-dioxo-3H-1lambda6,2-benzothiazin-3-yl]-phenylmethanone
SMILESCCN1[C@H](C(=O)c2ccccc2)/C(=N/CCO)c2ccccc2S1(=O)=O
InChIInChI=1S/C19H20N2O4S/c1-2-21-18(19(23)14-8-4-3-5-9-14)17(20-12-13-22)15-10-6-7-11-16(15)26(21,24)25/h3-11,18,22H,2,12-13H2,1H3/b20-17+/t18-/m0/s1
InChIKeyAOLUXOZOEIIXFD-ONZPZFSWSA-N
XLogP1.74
TPSA87.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S)-2-ethyl-4-(2-hydroxyethylimino)-1,1-dioxo-3H-1lambda6,2-benzothiazin-3-yl]-phenylmethanone?
The IUPAC name of [(3S)-2-ethyl-4-(2-hydroxyethylimino)-1,1-dioxo-3H-1lambda6,2-benzothiazin-3-yl]-phenylmethanone (CID 7395864) is [(3S)-2-ethyl-4-(2-hydroxyethylimino)-1,1-dioxo-3H-1lambda6,2-benzothiazin-3-yl]-phenylmethanone.
What is the SMILES notation for [(3S)-2-ethyl-4-(2-hydroxyethylimino)-1,1-dioxo-3H-1lambda6,2-benzothiazin-3-yl]-phenylmethanone?
The canonical SMILES for [(3S)-2-ethyl-4-(2-hydroxyethylimino)-1,1-dioxo-3H-1lambda6,2-benzothiazin-3-yl]-phenylmethanone is CCN1[C@H](C(=O)c2ccccc2)/C(=N/CCO)c2ccccc2S1(=O)=O.
What is the InChIKey of [(3S)-2-ethyl-4-(2-hydroxyethylimino)-1,1-dioxo-3H-1lambda6,2-benzothiazin-3-yl]-phenylmethanone?
The InChIKey is AOLUXOZOEIIXFD-ONZPZFSWSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-2-21-18(19(23)14-8-4-3-5-9-14)17(20-12-13-22)15-10-6-7-11-16(15)26(21,24)25/h3-11,18,22H,2,12-13H2,1H3/b20-17+/t18-/m0/s1.
What are the key properties of [(3S)-2-ethyl-4-(2-hydroxyethylimino)-1,1-dioxo-3H-1lambda6,2-benzothiazin-3-yl]-phenylmethanone?
[(3S)-2-ethyl-4-(2-hydroxyethylimino)-1,1-dioxo-3H-1lambda6,2-benzothiazin-3-yl]-phenylmethanone has a molecular weight of 372.45 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-ethyl-4-(2-hydroxyethylimino)-1,1-dioxo-3H-1lambda6,2-benzothiazin-3-yl]-phenylmethanone is sourced from PubChem (CID 7395864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).