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

C22H17NOS2 — CID 12840929

IUPAC(2E)-4-methyl-2-[phenyl(phenylsulfanyl)methylidene]-1,4-benzothiazin-3-one
SMILESCN1C(=O)/C(=C(\Sc2ccccc2)c2ccccc2)Sc2ccccc21
InChIInChI=1S/C22H17NOS2/c1-23-18-14-8-9-15-19(18)26-21(22(23)24)20(16-10-4-2-5-11-16)25-17-12-6-3-7-13-17/h2-15H,1H3/b21-20+
InChIKeyQBDOGWVJIHXVIC-QZQOTICOSA-N
MW375.52 g/mol
LogP5.92
Rot. Bonds3

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

(2E)-4-methyl-2-[phenyl(phenylsulfanyl)methylidene]-1,4-benzothiazin-3-one (PubChem CID 12840929) has the molecular formula C22H17NOS2 and a molecular weight of 375.52 g/mol. Its IUPAC name is (2E)-4-methyl-2-[phenyl(phenylsulfanyl)methylidene]-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2E)-4-methyl-2-[phenyl(phenylsulfanyl)methylidene]-1,4-benzothiazin-3-one
PubChem CID12840929
Molecular FormulaC22H17NOS2
Molecular Weight375.52 g/mol
Exact Mass375.08
IUPAC Name(2E)-4-methyl-2-[phenyl(phenylsulfanyl)methylidene]-1,4-benzothiazin-3-one
SMILESCN1C(=O)/C(=C(\Sc2ccccc2)c2ccccc2)Sc2ccccc21
InChIInChI=1S/C22H17NOS2/c1-23-18-14-8-9-15-19(18)26-21(22(23)24)20(16-10-4-2-5-11-16)25-17-12-6-3-7-13-17/h2-15H,1H3/b21-20+
InChIKeyQBDOGWVJIHXVIC-QZQOTICOSA-N
XLogP5.92
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.52
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[phenyl(phenylsulfanyl)methylidene]-1,4-benzothiazin-3-one?
The IUPAC name of (2E)-4-methyl-2-[phenyl(phenylsulfanyl)methylidene]-1,4-benzothiazin-3-one (CID 12840929) is (2E)-4-methyl-2-[phenyl(phenylsulfanyl)methylidene]-1,4-benzothiazin-3-one.
What is the SMILES notation for (2E)-4-methyl-2-[phenyl(phenylsulfanyl)methylidene]-1,4-benzothiazin-3-one?
The canonical SMILES for (2E)-4-methyl-2-[phenyl(phenylsulfanyl)methylidene]-1,4-benzothiazin-3-one is CN1C(=O)/C(=C(\Sc2ccccc2)c2ccccc2)Sc2ccccc21.
What is the InChIKey of (2E)-4-methyl-2-[phenyl(phenylsulfanyl)methylidene]-1,4-benzothiazin-3-one?
The InChIKey is QBDOGWVJIHXVIC-QZQOTICOSA-N. The full InChI is InChI=1S/C22H17NOS2/c1-23-18-14-8-9-15-19(18)26-21(22(23)24)20(16-10-4-2-5-11-16)25-17-12-6-3-7-13-17/h2-15H,1H3/b21-20+.
What are the key properties of (2E)-4-methyl-2-[phenyl(phenylsulfanyl)methylidene]-1,4-benzothiazin-3-one?
(2E)-4-methyl-2-[phenyl(phenylsulfanyl)methylidene]-1,4-benzothiazin-3-one has a molecular weight of 375.52 g/mol, XLogP of 5.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-methyl-2-[phenyl(phenylsulfanyl)methylidene]-1,4-benzothiazin-3-one is sourced from PubChem (CID 12840929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).