3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-(2-phenylethyl)-1λ6,2-benzothiazin-4-one

C23H19NO4S — CID 75179979

IUPAC3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-(2-phenylethyl)-1λ6,2-benzothiazin-4-one
SMILESO=C1C(=C(O)c2ccccc2)N(CCc2ccccc2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C23H19NO4S/c25-22(18-11-5-2-6-12-18)21-23(26)19-13-7-8-14-20(19)29(27,28)24(21)16-15-17-9-3-1-4-10-17/h1-14,25H,15-16H2
InChIKeyMHTWWQJQPSDLTG-UHFFFAOYSA-N
MW405.48 g/mol
LogP4.04
Rot. Bonds4

About 3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-(2-phenylethyl)-1λ6,2-benzothiazin-4-one

3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-(2-phenylethyl)-1λ6,2-benzothiazin-4-one (PubChem CID 75179979) has the molecular formula C23H19NO4S and a molecular weight of 405.48 g/mol. Its IUPAC name is 3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-(2-phenylethyl)-1λ6,2-benzothiazin-4-one.

Molecular Properties

Compound Name3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-(2-phenylethyl)-1λ6,2-benzothiazin-4-one
PubChem CID75179979
Molecular FormulaC23H19NO4S
Molecular Weight405.48 g/mol
Exact Mass405.10
IUPAC Name3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-(2-phenylethyl)-1λ6,2-benzothiazin-4-one
SMILESO=C1C(=C(O)c2ccccc2)N(CCc2ccccc2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C23H19NO4S/c25-22(18-11-5-2-6-12-18)21-23(26)19-13-7-8-14-20(19)29(27,28)24(21)16-15-17-9-3-1-4-10-17/h1-14,25H,15-16H2
InChIKeyMHTWWQJQPSDLTG-UHFFFAOYSA-N
XLogP4.04
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-[2-(dimethylamino)ethyl]-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1lambda6,2-benzothiazin-4-one
CID 1490609
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
N,N-diethyl-2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetamide
CID 50993037
N-(2-chlorophenyl)-2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetamide
CID 50993326
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
2-[2-(4-bromophenyl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 10316807
1,1-dioxo-2-[2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-1,2-benzothiazol-3-one
CID 134143021
3-[3-[hydroxy-(2-methyl-1,1,4-trioxo-1λ6,2-benzothiazin-3-ylidene)methyl]phenyl]benzonitrile
CID 67994567
N-benzyl-N-(2-phenylethyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 3666061

Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-(2-phenylethyl)-1λ6,2-benzothiazin-4-one?
The IUPAC name of 3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-(2-phenylethyl)-1λ6,2-benzothiazin-4-one (CID 75179979) is 3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-(2-phenylethyl)-1λ6,2-benzothiazin-4-one.
What is the SMILES notation for 3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-(2-phenylethyl)-1λ6,2-benzothiazin-4-one?
The canonical SMILES for 3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-(2-phenylethyl)-1λ6,2-benzothiazin-4-one is O=C1C(=C(O)c2ccccc2)N(CCc2ccccc2)S(=O)(=O)c2ccccc21.
What is the InChIKey of 3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-(2-phenylethyl)-1λ6,2-benzothiazin-4-one?
The InChIKey is MHTWWQJQPSDLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO4S/c25-22(18-11-5-2-6-12-18)21-23(26)19-13-7-8-14-20(19)29(27,28)24(21)16-15-17-9-3-1-4-10-17/h1-14,25H,15-16H2.
What are the key properties of 3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-(2-phenylethyl)-1λ6,2-benzothiazin-4-one?
3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-(2-phenylethyl)-1λ6,2-benzothiazin-4-one has a molecular weight of 405.48 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-(2-phenylethyl)-1λ6,2-benzothiazin-4-one is sourced from PubChem (CID 75179979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).