2-(cyclopenta-1,4-dien-1-ylmethylidene)-4H-1,4-benzothiazin-3-one

C14H11NOS — CID 90983657

IUPAC2-(cyclopenta-1,4-dien-1-ylmethylidene)-4H-1,4-benzothiazin-3-one
SMILESO=C1Nc2ccccc2SC1=CC1=CCC=C1
InChIInChI=1S/C14H11NOS/c16-14-13(9-10-5-1-2-6-10)17-12-8-4-3-7-11(12)15-14/h1,3-9H,2H2,(H,15,16)
InChIKeyZLQYQNPVTOSWKV-UHFFFAOYSA-N
MW241.32 g/mol
LogP3.50
Rot. Bonds1

About 2-(cyclopenta-1,4-dien-1-ylmethylidene)-4H-1,4-benzothiazin-3-one

2-(cyclopenta-1,4-dien-1-ylmethylidene)-4H-1,4-benzothiazin-3-one (PubChem CID 90983657) has the molecular formula C14H11NOS and a molecular weight of 241.32 g/mol. Its IUPAC name is 2-(cyclopenta-1,4-dien-1-ylmethylidene)-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name2-(cyclopenta-1,4-dien-1-ylmethylidene)-4H-1,4-benzothiazin-3-one
PubChem CID90983657
Molecular FormulaC14H11NOS
Molecular Weight241.32 g/mol
Exact Mass241.06
IUPAC Name2-(cyclopenta-1,4-dien-1-ylmethylidene)-4H-1,4-benzothiazin-3-one
SMILESO=C1Nc2ccccc2SC1=CC1=CCC=C1
InChIInChI=1S/C14H11NOS/c16-14-13(9-10-5-1-2-6-10)17-12-8-4-3-7-11(12)15-14/h1,3-9H,2H2,(H,15,16)
InChIKeyZLQYQNPVTOSWKV-UHFFFAOYSA-N
XLogP3.50
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-(2H-pyrrol-4-ylmethylidene)-4H-1,4-benzothiazin-3-one
CID 23574520
(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
(2Z)-2-[[3-(trifluoromethyl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one
CID 5476828
N-[4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenyl]acetamide
CID 7996424
(2E)-2-(ethoxymethylidene)-4H-1,4-benzothiazin-3-one
CID 20678291
(2Z)-2-[[4-bromo-5-(dimethylamino)furan-2-yl]methylidene]-4H-1,4-benzothiazin-3-one
CID 126113213
2-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-4H-1,4-benzothiazin-3-one
CID 54253248
(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

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopenta-1,4-dien-1-ylmethylidene)-4H-1,4-benzothiazin-3-one?
The IUPAC name of 2-(cyclopenta-1,4-dien-1-ylmethylidene)-4H-1,4-benzothiazin-3-one (CID 90983657) is 2-(cyclopenta-1,4-dien-1-ylmethylidene)-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 2-(cyclopenta-1,4-dien-1-ylmethylidene)-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 2-(cyclopenta-1,4-dien-1-ylmethylidene)-4H-1,4-benzothiazin-3-one is O=C1Nc2ccccc2SC1=CC1=CCC=C1.
What is the InChIKey of 2-(cyclopenta-1,4-dien-1-ylmethylidene)-4H-1,4-benzothiazin-3-one?
The InChIKey is ZLQYQNPVTOSWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NOS/c16-14-13(9-10-5-1-2-6-10)17-12-8-4-3-7-11(12)15-14/h1,3-9H,2H2,(H,15,16).
What are the key properties of 2-(cyclopenta-1,4-dien-1-ylmethylidene)-4H-1,4-benzothiazin-3-one?
2-(cyclopenta-1,4-dien-1-ylmethylidene)-4H-1,4-benzothiazin-3-one has a molecular weight of 241.32 g/mol, XLogP of 3.50, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopenta-1,4-dien-1-ylmethylidene)-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 90983657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).