(Z)-4-bromo-4,4-difluoro-3-hydroxy-2-(4-oxo-1,3-benzothiazin-2-yl)but-2-enenitrile

C12H5BrF2N2O2S — CID 135607817

IUPAC(Z)-4-bromo-4,4-difluoro-3-hydroxy-2-(4-oxo-1,3-benzothiazin-2-yl)but-2-enenitrile
SMILESN#C/C(=C(/O)C(F)(F)Br)c1nc(=O)c2ccccc2s1
InChIInChI=1S/C12H5BrF2N2O2S/c13-12(14,15)9(18)7(5-16)11-17-10(19)6-3-1-2-4-8(6)20-11/h1-4,18H/b9-7-
InChIKeyKAWDTNUYVUWEAG-CLFYSBASSA-N
MW359.15 g/mol
LogP3.44
Rot. Bonds2

About (Z)-4-bromo-4,4-difluoro-3-hydroxy-2-(4-oxo-1,3-benzothiazin-2-yl)but-2-enenitrile

(Z)-4-bromo-4,4-difluoro-3-hydroxy-2-(4-oxo-1,3-benzothiazin-2-yl)but-2-enenitrile (PubChem CID 135607817) has the molecular formula C12H5BrF2N2O2S and a molecular weight of 359.15 g/mol. Its IUPAC name is (Z)-4-bromo-4,4-difluoro-3-hydroxy-2-(4-oxo-1,3-benzothiazin-2-yl)but-2-enenitrile.

Molecular Properties

Compound Name(Z)-4-bromo-4,4-difluoro-3-hydroxy-2-(4-oxo-1,3-benzothiazin-2-yl)but-2-enenitrile
PubChem CID135607817
Molecular FormulaC12H5BrF2N2O2S
Molecular Weight359.15 g/mol
Exact Mass357.92
IUPAC Name(Z)-4-bromo-4,4-difluoro-3-hydroxy-2-(4-oxo-1,3-benzothiazin-2-yl)but-2-enenitrile
SMILESN#C/C(=C(/O)C(F)(F)Br)c1nc(=O)c2ccccc2s1
InChIInChI=1S/C12H5BrF2N2O2S/c13-12(14,15)9(18)7(5-16)11-17-10(19)6-3-1-2-4-8(6)20-11/h1-4,18H/b9-7-
InChIKeyKAWDTNUYVUWEAG-CLFYSBASSA-N
XLogP3.44
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.15
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

3-(6-chloro-3-pyridinyl)-3-hydroxy-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile
CID 4702522
(Z)-3-(2,4-dichlorophenyl)-3-hydroxy-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile
CID 135607865
2-(4-oxo-1,3-benzothiazin-2-yl)-3-(3-phenoxyphenyl)prop-2-enenitrile
CID 4702359
(E)-3-(3-methylthiophen-2-yl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile
CID 6194030
(E)-3-[4-(dimethylamino)phenyl]-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile
CID 6194020
(E)-3-(3-iodophenyl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile
CID 6194023
(E)-3-(4-nitrophenyl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile
CID 6194010
4-(4-oxo-1,3-benzothiazin-2-yl)benzonitrile
CID 58610096
(E)-3-(4-ethoxyphenyl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile
CID 6194025
(E)-3-(5-nitrofuran-2-yl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile
CID 6194014
2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazin-4-one
CID 58610099
2-(4-oxo-1,3-benzothiazin-2-yl)-2-pyridin-2-ylacetonitrile
CID 4188937

Frequently Asked Questions

What is the IUPAC name of (Z)-4-bromo-4,4-difluoro-3-hydroxy-2-(4-oxo-1,3-benzothiazin-2-yl)but-2-enenitrile?
The IUPAC name of (Z)-4-bromo-4,4-difluoro-3-hydroxy-2-(4-oxo-1,3-benzothiazin-2-yl)but-2-enenitrile (CID 135607817) is (Z)-4-bromo-4,4-difluoro-3-hydroxy-2-(4-oxo-1,3-benzothiazin-2-yl)but-2-enenitrile.
What is the SMILES notation for (Z)-4-bromo-4,4-difluoro-3-hydroxy-2-(4-oxo-1,3-benzothiazin-2-yl)but-2-enenitrile?
The canonical SMILES for (Z)-4-bromo-4,4-difluoro-3-hydroxy-2-(4-oxo-1,3-benzothiazin-2-yl)but-2-enenitrile is N#C/C(=C(/O)C(F)(F)Br)c1nc(=O)c2ccccc2s1.
What is the InChIKey of (Z)-4-bromo-4,4-difluoro-3-hydroxy-2-(4-oxo-1,3-benzothiazin-2-yl)but-2-enenitrile?
The InChIKey is KAWDTNUYVUWEAG-CLFYSBASSA-N. The full InChI is InChI=1S/C12H5BrF2N2O2S/c13-12(14,15)9(18)7(5-16)11-17-10(19)6-3-1-2-4-8(6)20-11/h1-4,18H/b9-7-.
What are the key properties of (Z)-4-bromo-4,4-difluoro-3-hydroxy-2-(4-oxo-1,3-benzothiazin-2-yl)but-2-enenitrile?
(Z)-4-bromo-4,4-difluoro-3-hydroxy-2-(4-oxo-1,3-benzothiazin-2-yl)but-2-enenitrile has a molecular weight of 359.15 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-bromo-4,4-difluoro-3-hydroxy-2-(4-oxo-1,3-benzothiazin-2-yl)but-2-enenitrile is sourced from PubChem (CID 135607817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).