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

C17H15NO4S — CID 5389212

IUPAC(3Z)-2-ethyl-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one
SMILESCCN1/C(=C(\O)c2ccccc2)C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C17H15NO4S/c1-2-18-15(16(19)12-8-4-3-5-9-12)17(20)13-10-6-7-11-14(13)23(18,21)22/h3-11,19H,2H2,1H3/b16-15-
InChIKeyDHPMEEUOEXGKHW-NXVVXOECSA-N
MW329.38 g/mol
LogP2.82
Rot. Bonds2

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

(3Z)-2-ethyl-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one (PubChem CID 5389212) has the molecular formula C17H15NO4S and a molecular weight of 329.38 g/mol. Its IUPAC name is (3Z)-2-ethyl-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one.

Molecular Properties

Compound Name(3Z)-2-ethyl-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one
PubChem CID5389212
Molecular FormulaC17H15NO4S
Molecular Weight329.38 g/mol
Exact Mass329.07
IUPAC Name(3Z)-2-ethyl-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one
SMILESCCN1/C(=C(\O)c2ccccc2)C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C17H15NO4S/c1-2-18-15(16(19)12-8-4-3-5-9-12)17(20)13-10-6-7-11-14(13)23(18,21)22/h3-11,19H,2H2,1H3/b16-15-
InChIKeyDHPMEEUOEXGKHW-NXVVXOECSA-N
XLogP2.82
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.82
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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Frequently Asked Questions

What is the IUPAC name of (3Z)-2-ethyl-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one?
The IUPAC name of (3Z)-2-ethyl-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one (CID 5389212) is (3Z)-2-ethyl-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one.
What is the SMILES notation for (3Z)-2-ethyl-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one?
The canonical SMILES for (3Z)-2-ethyl-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one is CCN1/C(=C(\O)c2ccccc2)C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of (3Z)-2-ethyl-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one?
The InChIKey is DHPMEEUOEXGKHW-NXVVXOECSA-N. The full InChI is InChI=1S/C17H15NO4S/c1-2-18-15(16(19)12-8-4-3-5-9-12)17(20)13-10-6-7-11-14(13)23(18,21)22/h3-11,19H,2H2,1H3/b16-15-.
What are the key properties of (3Z)-2-ethyl-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one?
(3Z)-2-ethyl-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one has a molecular weight of 329.38 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-2-ethyl-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one is sourced from PubChem (CID 5389212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).