(2E)-2-(2H-pyrrol-4-ylmethylidene)-4H-1,4-benzothiazin-3-one

C13H10N2OS — CID 23574520

IUPAC(2E)-2-(2H-pyrrol-4-ylmethylidene)-4H-1,4-benzothiazin-3-one
SMILESO=C1Nc2ccccc2S/C1=C/C1=CCN=C1
InChIInChI=1S/C13H10N2OS/c16-13-12(7-9-5-6-14-8-9)17-11-4-2-1-3-10(11)15-13/h1-5,7-8H,6H2,(H,15,16)/b12-7+
InChIKeyVNTIGMMXRIVJSV-KPKJPENVSA-N
MW242.30 g/mol
LogP2.63
Rot. Bonds1

About (2E)-2-(2H-pyrrol-4-ylmethylidene)-4H-1,4-benzothiazin-3-one

(2E)-2-(2H-pyrrol-4-ylmethylidene)-4H-1,4-benzothiazin-3-one (PubChem CID 23574520) has the molecular formula C13H10N2OS and a molecular weight of 242.30 g/mol. Its IUPAC name is (2E)-2-(2H-pyrrol-4-ylmethylidene)-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2E)-2-(2H-pyrrol-4-ylmethylidene)-4H-1,4-benzothiazin-3-one
PubChem CID23574520
Molecular FormulaC13H10N2OS
Molecular Weight242.30 g/mol
Exact Mass242.05
IUPAC Name(2E)-2-(2H-pyrrol-4-ylmethylidene)-4H-1,4-benzothiazin-3-one
SMILESO=C1Nc2ccccc2S/C1=C/C1=CCN=C1
InChIInChI=1S/C13H10N2OS/c16-13-12(7-9-5-6-14-8-9)17-11-4-2-1-3-10(11)15-13/h1-5,7-8H,6H2,(H,15,16)/b12-7+
InChIKeyVNTIGMMXRIVJSV-KPKJPENVSA-N
XLogP2.63
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclopenta-1,4-dien-1-ylmethylidene)-4H-1,4-benzothiazin-3-one
CID 90983657
2-(2H-pyrrol-4-ylmethylidene)-4H-1,4-benzoxazin-3-one
CID 91308486
(2E)-2-[(4-chlorophenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 2302262
2-[(2-chlorophenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 4287050
2-[(4-methylphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 4278965
(2Z)-2-[(4,5-dibromofuran-2-yl)methylidene]-4H-1,4-benzothiazin-3-one
CID 126109071
N-[4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenyl]acetamide
CID 7996424
(2Z)-2-[[3-(trifluoromethyl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one
CID 5476828
(2E)-2-(ethoxymethylidene)-4H-1,4-benzothiazin-3-one
CID 20678291
(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 92967150
(2Z)-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-4H-1,4-benzothiazin-3-one
CID 126103856
2-[4-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenoxy]acetonitrile
CID 126115119

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(2H-pyrrol-4-ylmethylidene)-4H-1,4-benzothiazin-3-one?
The IUPAC name of (2E)-2-(2H-pyrrol-4-ylmethylidene)-4H-1,4-benzothiazin-3-one (CID 23574520) is (2E)-2-(2H-pyrrol-4-ylmethylidene)-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for (2E)-2-(2H-pyrrol-4-ylmethylidene)-4H-1,4-benzothiazin-3-one?
The canonical SMILES for (2E)-2-(2H-pyrrol-4-ylmethylidene)-4H-1,4-benzothiazin-3-one is O=C1Nc2ccccc2S/C1=C/C1=CCN=C1.
What is the InChIKey of (2E)-2-(2H-pyrrol-4-ylmethylidene)-4H-1,4-benzothiazin-3-one?
The InChIKey is VNTIGMMXRIVJSV-KPKJPENVSA-N. The full InChI is InChI=1S/C13H10N2OS/c16-13-12(7-9-5-6-14-8-9)17-11-4-2-1-3-10(11)15-13/h1-5,7-8H,6H2,(H,15,16)/b12-7+.
What are the key properties of (2E)-2-(2H-pyrrol-4-ylmethylidene)-4H-1,4-benzothiazin-3-one?
(2E)-2-(2H-pyrrol-4-ylmethylidene)-4H-1,4-benzothiazin-3-one has a molecular weight of 242.30 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(2H-pyrrol-4-ylmethylidene)-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 23574520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).