3-(6-chloro-3-pyridinyl)-3-hydroxy-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile

C16H8ClN3O2S — CID 4702522

IUPAC3-(6-chloro-3-pyridinyl)-3-hydroxy-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile
SMILESN#CC(=C(O)c1ccc(Cl)nc1)c1nc(=O)c2ccccc2s1
InChIInChI=1S/C16H8ClN3O2S/c17-13-6-5-9(8-19-13)14(21)11(7-18)16-20-15(22)10-3-1-2-4-12(10)23-16/h1-6,8,21H
InChIKeyDWWCYVPYAYFZRL-UHFFFAOYSA-N
MW341.78 g/mol
LogP3.65
Rot. Bonds2

About 3-(6-chloro-3-pyridinyl)-3-hydroxy-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile

3-(6-chloro-3-pyridinyl)-3-hydroxy-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile (PubChem CID 4702522) has the molecular formula C16H8ClN3O2S and a molecular weight of 341.78 g/mol. Its IUPAC name is 3-(6-chloro-3-pyridinyl)-3-hydroxy-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(6-chloro-3-pyridinyl)-3-hydroxy-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile
PubChem CID4702522
Molecular FormulaC16H8ClN3O2S
Molecular Weight341.78 g/mol
Exact Mass341.00
IUPAC Name3-(6-chloro-3-pyridinyl)-3-hydroxy-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile
SMILESN#CC(=C(O)c1ccc(Cl)nc1)c1nc(=O)c2ccccc2s1
InChIInChI=1S/C16H8ClN3O2S/c17-13-6-5-9(8-19-13)14(21)11(7-18)16-20-15(22)10-3-1-2-4-12(10)23-16/h1-6,8,21H
InChIKeyDWWCYVPYAYFZRL-UHFFFAOYSA-N
XLogP3.65
TPSA86.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.78
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(2,4-dichlorophenyl)-3-hydroxy-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile
CID 135607865
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(6-chloro-3-pyridinyl)-3-hydroxyprop-2-enenitrile
CID 4206918
(E)-3-[4-(dimethylamino)phenyl]-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile
CID 6194020
(Z)-2-(1,3-benzothiazol-2-yl)-3-(2,5-dichlorothiophen-3-yl)-3-hydroxyprop-2-enenitrile
CID 135427147
(E)-3-(4-ethoxyphenyl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile
CID 6194025
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-(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
2-(1,3-benzothiazol-2-yl)-3-hydroxy-3-pyridin-2-ylprop-2-enenitrile
CID 5124444
(E)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-3-(3-phenoxyphenyl)prop-2-enenitrile
CID 135905169
(Z)-2-(1,3-benzothiazol-2-yl)-3-(2,4-dichlorophenyl)-3-hydroxyprop-2-enenitrile
CID 135529139

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-3-pyridinyl)-3-hydroxy-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile?
The IUPAC name of 3-(6-chloro-3-pyridinyl)-3-hydroxy-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile (CID 4702522) is 3-(6-chloro-3-pyridinyl)-3-hydroxy-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(6-chloro-3-pyridinyl)-3-hydroxy-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile?
The canonical SMILES for 3-(6-chloro-3-pyridinyl)-3-hydroxy-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile is N#CC(=C(O)c1ccc(Cl)nc1)c1nc(=O)c2ccccc2s1.
What is the InChIKey of 3-(6-chloro-3-pyridinyl)-3-hydroxy-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile?
The InChIKey is DWWCYVPYAYFZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8ClN3O2S/c17-13-6-5-9(8-19-13)14(21)11(7-18)16-20-15(22)10-3-1-2-4-12(10)23-16/h1-6,8,21H.
What are the key properties of 3-(6-chloro-3-pyridinyl)-3-hydroxy-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile?
3-(6-chloro-3-pyridinyl)-3-hydroxy-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile has a molecular weight of 341.78 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-3-pyridinyl)-3-hydroxy-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile is sourced from PubChem (CID 4702522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).