2-[2-(dimethylamino)ethyl]-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1lambda6,2-benzothiazin-4-one

C19H20N2O4S — CID 1490609

IUPAC2-[2-(dimethylamino)ethyl]-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1lambda6,2-benzothiazin-4-one
SMILESCN(C)CCN1C(=C(O)c2ccccc2)C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C19H20N2O4S/c1-20(2)12-13-21-17(18(22)14-8-4-3-5-9-14)19(23)15-10-6-7-11-16(15)26(21,24)25/h3-11,22H,12-13H2,1-2H3
InChIKeyOMFNVWPSNLYLAN-UHFFFAOYSA-N
MW372.45 g/mol
LogP2.36
Rot. Bonds4

About 2-[2-(dimethylamino)ethyl]-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1lambda6,2-benzothiazin-4-one

2-[2-(dimethylamino)ethyl]-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1lambda6,2-benzothiazin-4-one (PubChem CID 1490609) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl]-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1lambda6,2-benzothiazin-4-one.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl]-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1lambda6,2-benzothiazin-4-one
PubChem CID1490609
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Name2-[2-(dimethylamino)ethyl]-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1lambda6,2-benzothiazin-4-one
SMILESCN(C)CCN1C(=C(O)c2ccccc2)C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C19H20N2O4S/c1-20(2)12-13-21-17(18(22)14-8-4-3-5-9-14)19(23)15-10-6-7-11-16(15)26(21,24)25/h3-11,22H,12-13H2,1-2H3
InChIKeyOMFNVWPSNLYLAN-UHFFFAOYSA-N
XLogP2.36
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-(2-phenylethyl)-1λ6,2-benzothiazin-4-one
CID 75179979
N,N-diethyl-2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetamide
CID 50993037
3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-phenacyl-1lambda6,2-benzothiazin-4-one
CID 1042998
(3Z)-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-[3-(4-phenylpiperazin-1-yl)propyl]-1λ6,2-benzothiazin-4-one
CID 155549972
methyl 4-[2-[3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetyl]benzoate
CID 75180017
4-[hydroxy-(2-methyl-1,1,4-trioxo-1λ6,2-benzothiazin-3-ylidene)methyl]benzoic acid
CID 67764766
3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2-ethyl-1,1-dioxo-1λ6,2-benzothiazin-4-one
CID 67994851
N-(2-chlorophenyl)-2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetamide
CID 50993326
2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]-N-(3-methylphenyl)acetamide
CID 50993255
2-ethyl-3-[hydroxy-(4-methylphenyl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one;2-ethyl-3-[hydroxy(naphthalen-2-yl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one
CID 158520597
3-[3-[hydroxy-(2-methyl-1,1,4-trioxo-1λ6,2-benzothiazin-3-ylidene)methyl]phenyl]benzonitrile
CID 67994567
(3Z)-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one
CID 5399294

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl]-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1lambda6,2-benzothiazin-4-one?
The IUPAC name of 2-[2-(dimethylamino)ethyl]-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1lambda6,2-benzothiazin-4-one (CID 1490609) is 2-[2-(dimethylamino)ethyl]-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1lambda6,2-benzothiazin-4-one.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl]-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1lambda6,2-benzothiazin-4-one?
The canonical SMILES for 2-[2-(dimethylamino)ethyl]-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1lambda6,2-benzothiazin-4-one is CN(C)CCN1C(=C(O)c2ccccc2)C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 2-[2-(dimethylamino)ethyl]-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1lambda6,2-benzothiazin-4-one?
The InChIKey is OMFNVWPSNLYLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-20(2)12-13-21-17(18(22)14-8-4-3-5-9-14)19(23)15-10-6-7-11-16(15)26(21,24)25/h3-11,22H,12-13H2,1-2H3.
What are the key properties of 2-[2-(dimethylamino)ethyl]-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1lambda6,2-benzothiazin-4-one?
2-[2-(dimethylamino)ethyl]-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1lambda6,2-benzothiazin-4-one has a molecular weight of 372.45 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl]-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1lambda6,2-benzothiazin-4-one is sourced from PubChem (CID 1490609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).