(2E)-4-methyl-2-[(4-methylphenyl)methylidene]-1,4-benzothiazin-3-one

C17H15NOS — CID 134916062

IUPAC(2E)-4-methyl-2-[(4-methylphenyl)methylidene]-1,4-benzothiazin-3-one
SMILESCc1ccc(/C=C2/Sc3ccccc3N(C)C2=O)cc1
InChIInChI=1S/C17H15NOS/c1-12-7-9-13(10-8-12)11-16-17(19)18(2)14-5-3-4-6-15(14)20-16/h3-11H,1-2H3/b16-11+
InChIKeyRVSUYOTWEJJEKX-LFIBNONCSA-N
MW281.38 g/mol
LogP4.10
Rot. Bonds1

About (2E)-4-methyl-2-[(4-methylphenyl)methylidene]-1,4-benzothiazin-3-one

(2E)-4-methyl-2-[(4-methylphenyl)methylidene]-1,4-benzothiazin-3-one (PubChem CID 134916062) has the molecular formula C17H15NOS and a molecular weight of 281.38 g/mol. Its IUPAC name is (2E)-4-methyl-2-[(4-methylphenyl)methylidene]-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2E)-4-methyl-2-[(4-methylphenyl)methylidene]-1,4-benzothiazin-3-one
PubChem CID134916062
Molecular FormulaC17H15NOS
Molecular Weight281.38 g/mol
Exact Mass281.09
IUPAC Name(2E)-4-methyl-2-[(4-methylphenyl)methylidene]-1,4-benzothiazin-3-one
SMILESCc1ccc(/C=C2/Sc3ccccc3N(C)C2=O)cc1
InChIInChI=1S/C17H15NOS/c1-12-7-9-13(10-8-12)11-16-17(19)18(2)14-5-3-4-6-15(14)20-16/h3-11H,1-2H3/b16-11+
InChIKeyRVSUYOTWEJJEKX-LFIBNONCSA-N
XLogP4.10
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-4-methyl-2-[(4-methylphenyl)methylidene]-1,4-benzothiazin-3-one?
The IUPAC name of (2E)-4-methyl-2-[(4-methylphenyl)methylidene]-1,4-benzothiazin-3-one (CID 134916062) is (2E)-4-methyl-2-[(4-methylphenyl)methylidene]-1,4-benzothiazin-3-one.
What is the SMILES notation for (2E)-4-methyl-2-[(4-methylphenyl)methylidene]-1,4-benzothiazin-3-one?
The canonical SMILES for (2E)-4-methyl-2-[(4-methylphenyl)methylidene]-1,4-benzothiazin-3-one is Cc1ccc(/C=C2/Sc3ccccc3N(C)C2=O)cc1.
What is the InChIKey of (2E)-4-methyl-2-[(4-methylphenyl)methylidene]-1,4-benzothiazin-3-one?
The InChIKey is RVSUYOTWEJJEKX-LFIBNONCSA-N. The full InChI is InChI=1S/C17H15NOS/c1-12-7-9-13(10-8-12)11-16-17(19)18(2)14-5-3-4-6-15(14)20-16/h3-11H,1-2H3/b16-11+.
What are the key properties of (2E)-4-methyl-2-[(4-methylphenyl)methylidene]-1,4-benzothiazin-3-one?
(2E)-4-methyl-2-[(4-methylphenyl)methylidene]-1,4-benzothiazin-3-one has a molecular weight of 281.38 g/mol, XLogP of 4.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-methyl-2-[(4-methylphenyl)methylidene]-1,4-benzothiazin-3-one is sourced from PubChem (CID 134916062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).