(Z)-3-(2,4-dichlorophenyl)-3-hydroxy-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile

C17H8Cl2N2O2S — CID 135607865

IUPAC(Z)-3-(2,4-dichlorophenyl)-3-hydroxy-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile
SMILESN#C/C(=C(/O)c1ccc(Cl)cc1Cl)c1nc(=O)c2ccccc2s1
InChIInChI=1S/C17H8Cl2N2O2S/c18-9-5-6-10(13(19)7-9)15(22)12(8-20)17-21-16(23)11-3-1-2-4-14(11)24-17/h1-7,22H/b15-12-
InChIKeyNUQKOKIMSLZHTK-QINSGFPZSA-N
MW375.24 g/mol
LogP4.91
Rot. Bonds2

About (Z)-3-(2,4-dichlorophenyl)-3-hydroxy-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile

(Z)-3-(2,4-dichlorophenyl)-3-hydroxy-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile (PubChem CID 135607865) has the molecular formula C17H8Cl2N2O2S and a molecular weight of 375.24 g/mol. Its IUPAC name is (Z)-3-(2,4-dichlorophenyl)-3-hydroxy-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(2,4-dichlorophenyl)-3-hydroxy-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile
PubChem CID135607865
Molecular FormulaC17H8Cl2N2O2S
Molecular Weight375.24 g/mol
Exact Mass373.97
IUPAC Name(Z)-3-(2,4-dichlorophenyl)-3-hydroxy-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile
SMILESN#C/C(=C(/O)c1ccc(Cl)cc1Cl)c1nc(=O)c2ccccc2s1
InChIInChI=1S/C17H8Cl2N2O2S/c18-9-5-6-10(13(19)7-9)15(22)12(8-20)17-21-16(23)11-3-1-2-4-14(11)24-17/h1-7,22H/b15-12-
InChIKeyNUQKOKIMSLZHTK-QINSGFPZSA-N
XLogP4.91
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.24
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-(1,3-benzothiazol-2-yl)-3-(2,4-dichlorophenyl)-3-hydroxyprop-2-enenitrile
CID 135529139
3-(6-chloro-3-pyridinyl)-3-hydroxy-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile
CID 4702522
(Z)-4-bromo-4,4-difluoro-3-hydroxy-2-(4-oxo-1,3-benzothiazin-2-yl)but-2-enenitrile
CID 135607817
(Z)-2-(1,3-benzothiazol-2-yl)-3-(2,5-dichlorothiophen-3-yl)-3-hydroxyprop-2-enenitrile
CID 135427147
2-(4-oxo-1,3-benzothiazin-2-yl)-3-(3-phenoxyphenyl)prop-2-enenitrile
CID 4702359
(E)-3-(3-iodophenyl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile
CID 6194023
(Z)-2-(1,3-benzothiazol-2-yl)-3-(2,4-dichlorophenyl)prop-2-enenitrile
CID 7448091
(E)-4-chloro-2-(5-chloro-1,3-benzothiazol-2-yl)-3-hydroxybut-2-enenitrile
CID 170997464
(E)-3-(2-chlorophenyl)-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 135682086
(E)-3-[4-(dimethylamino)phenyl]-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile
CID 6194020
(E)-3-(3-methylthiophen-2-yl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile
CID 6194030
(E)-3-(4-nitrophenyl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile
CID 6194010

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2,4-dichlorophenyl)-3-hydroxy-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(2,4-dichlorophenyl)-3-hydroxy-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile (CID 135607865) is (Z)-3-(2,4-dichlorophenyl)-3-hydroxy-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(2,4-dichlorophenyl)-3-hydroxy-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(2,4-dichlorophenyl)-3-hydroxy-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile is N#C/C(=C(/O)c1ccc(Cl)cc1Cl)c1nc(=O)c2ccccc2s1.
What is the InChIKey of (Z)-3-(2,4-dichlorophenyl)-3-hydroxy-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile?
The InChIKey is NUQKOKIMSLZHTK-QINSGFPZSA-N. The full InChI is InChI=1S/C17H8Cl2N2O2S/c18-9-5-6-10(13(19)7-9)15(22)12(8-20)17-21-16(23)11-3-1-2-4-14(11)24-17/h1-7,22H/b15-12-.
What are the key properties of (Z)-3-(2,4-dichlorophenyl)-3-hydroxy-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile?
(Z)-3-(2,4-dichlorophenyl)-3-hydroxy-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile has a molecular weight of 375.24 g/mol, XLogP of 4.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2,4-dichlorophenyl)-3-hydroxy-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile is sourced from PubChem (CID 135607865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).