(2Z)-2-[(4,5-dibromofuran-2-yl)methylidene]-4H-1,4-benzothiazin-3-one

C13H7Br2NO2S — CID 126109071

IUPAC(2Z)-2-[(4,5-dibromofuran-2-yl)methylidene]-4H-1,4-benzothiazin-3-one
SMILESO=C1Nc2ccccc2S/C1=C\c1cc(Br)c(Br)o1
InChIInChI=1S/C13H7Br2NO2S/c14-8-5-7(18-12(8)15)6-11-13(17)16-9-3-1-2-4-10(9)19-11/h1-6H,(H,16,17)/b11-6-
InChIKeyTWJJHMBEQNBJNX-WDZFZDKYSA-N
MW401.08 g/mol
LogP4.89
Rot. Bonds1

About (2Z)-2-[(4,5-dibromofuran-2-yl)methylidene]-4H-1,4-benzothiazin-3-one

(2Z)-2-[(4,5-dibromofuran-2-yl)methylidene]-4H-1,4-benzothiazin-3-one (PubChem CID 126109071) has the molecular formula C13H7Br2NO2S and a molecular weight of 401.08 g/mol. Its IUPAC name is (2Z)-2-[(4,5-dibromofuran-2-yl)methylidene]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2Z)-2-[(4,5-dibromofuran-2-yl)methylidene]-4H-1,4-benzothiazin-3-one
PubChem CID126109071
Molecular FormulaC13H7Br2NO2S
Molecular Weight401.08 g/mol
Exact Mass398.86
IUPAC Name(2Z)-2-[(4,5-dibromofuran-2-yl)methylidene]-4H-1,4-benzothiazin-3-one
SMILESO=C1Nc2ccccc2S/C1=C\c1cc(Br)c(Br)o1
InChIInChI=1S/C13H7Br2NO2S/c14-8-5-7(18-12(8)15)6-11-13(17)16-9-3-1-2-4-10(9)19-11/h1-6H,(H,16,17)/b11-6-
InChIKeyTWJJHMBEQNBJNX-WDZFZDKYSA-N
XLogP4.89
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.08
LogP ≤ 54.89
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

(2Z)-2-[[4-bromo-5-(dimethylamino)furan-2-yl]methylidene]-4H-1,4-benzothiazin-3-one
CID 126113213
(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 92967150
(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-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-4H-1,4-benzothiazin-3-one
CID 126111661
2-(cyclopenta-1,4-dien-1-ylmethylidene)-4H-1,4-benzothiazin-3-one
CID 90983657
(2Z)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 126113711
(2Z)-2-[[3-(trifluoromethyl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one
CID 5476828
(2E)-2-(2H-pyrrol-4-ylmethylidene)-4H-1,4-benzothiazin-3-one
CID 23574520
(2Z)-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-4H-1,4-benzothiazin-3-one
CID 126103856
N-[4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenyl]acetamide
CID 7996424

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(4,5-dibromofuran-2-yl)methylidene]-4H-1,4-benzothiazin-3-one?
The IUPAC name of (2Z)-2-[(4,5-dibromofuran-2-yl)methylidene]-4H-1,4-benzothiazin-3-one (CID 126109071) is (2Z)-2-[(4,5-dibromofuran-2-yl)methylidene]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for (2Z)-2-[(4,5-dibromofuran-2-yl)methylidene]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for (2Z)-2-[(4,5-dibromofuran-2-yl)methylidene]-4H-1,4-benzothiazin-3-one is O=C1Nc2ccccc2S/C1=C\c1cc(Br)c(Br)o1.
What is the InChIKey of (2Z)-2-[(4,5-dibromofuran-2-yl)methylidene]-4H-1,4-benzothiazin-3-one?
The InChIKey is TWJJHMBEQNBJNX-WDZFZDKYSA-N. The full InChI is InChI=1S/C13H7Br2NO2S/c14-8-5-7(18-12(8)15)6-11-13(17)16-9-3-1-2-4-10(9)19-11/h1-6H,(H,16,17)/b11-6-.
What are the key properties of (2Z)-2-[(4,5-dibromofuran-2-yl)methylidene]-4H-1,4-benzothiazin-3-one?
(2Z)-2-[(4,5-dibromofuran-2-yl)methylidene]-4H-1,4-benzothiazin-3-one has a molecular weight of 401.08 g/mol, XLogP of 4.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(4,5-dibromofuran-2-yl)methylidene]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 126109071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).