(4Z)-4-[hydroxy(propan-2-yloxy)methylidene]-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-one

C13H15NO5S — CID 134112428

IUPAC(4Z)-4-[hydroxy(propan-2-yloxy)methylidene]-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-one
SMILESCC(C)O/C(O)=C1\C(=O)N(C)S(=O)(=O)c2ccccc21
InChIInChI=1S/C13H15NO5S/c1-8(2)19-13(16)11-9-6-4-5-7-10(9)20(17,18)14(3)12(11)15/h4-8,16H,1-3H3/b13-11-
InChIKeyCCKDNPFDLSEJLQ-QBFSEMIESA-N
MW297.33 g/mol
LogP1.50
Rot. Bonds2

About (4Z)-4-[hydroxy(propan-2-yloxy)methylidene]-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-one

(4Z)-4-[hydroxy(propan-2-yloxy)methylidene]-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-one (PubChem CID 134112428) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is (4Z)-4-[hydroxy(propan-2-yloxy)methylidene]-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-one.

Molecular Properties

Compound Name(4Z)-4-[hydroxy(propan-2-yloxy)methylidene]-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-one
PubChem CID134112428
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Name(4Z)-4-[hydroxy(propan-2-yloxy)methylidene]-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-one
SMILESCC(C)O/C(O)=C1\C(=O)N(C)S(=O)(=O)c2ccccc21
InChIInChI=1S/C13H15NO5S/c1-8(2)19-13(16)11-9-6-4-5-7-10(9)20(17,18)14(3)12(11)15/h4-8,16H,1-3H3/b13-11-
InChIKeyCCKDNPFDLSEJLQ-QBFSEMIESA-N
XLogP1.50
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 51.50
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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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[hydroxy(propan-2-yloxy)methylidene]-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-one?
The IUPAC name of (4Z)-4-[hydroxy(propan-2-yloxy)methylidene]-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-one (CID 134112428) is (4Z)-4-[hydroxy(propan-2-yloxy)methylidene]-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-one.
What is the SMILES notation for (4Z)-4-[hydroxy(propan-2-yloxy)methylidene]-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-one?
The canonical SMILES for (4Z)-4-[hydroxy(propan-2-yloxy)methylidene]-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-one is CC(C)O/C(O)=C1\C(=O)N(C)S(=O)(=O)c2ccccc21.
What is the InChIKey of (4Z)-4-[hydroxy(propan-2-yloxy)methylidene]-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-one?
The InChIKey is CCKDNPFDLSEJLQ-QBFSEMIESA-N. The full InChI is InChI=1S/C13H15NO5S/c1-8(2)19-13(16)11-9-6-4-5-7-10(9)20(17,18)14(3)12(11)15/h4-8,16H,1-3H3/b13-11-.
What are the key properties of (4Z)-4-[hydroxy(propan-2-yloxy)methylidene]-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-one?
(4Z)-4-[hydroxy(propan-2-yloxy)methylidene]-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-one has a molecular weight of 297.33 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[hydroxy(propan-2-yloxy)methylidene]-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-one is sourced from PubChem (CID 134112428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).