4-[(2Z)-2-(6-methoxy-2,2-dimethyl-3H-1,3-benzothiazin-4-ylidene)acetyl]benzonitrile

C20H18N2O2S — CID 69212049

IUPAC4-[(2Z)-2-(6-methoxy-2,2-dimethyl-3H-1,3-benzothiazin-4-ylidene)acetyl]benzonitrile
SMILESCOc1ccc2c(c1)/C(=C/C(=O)c1ccc(C#N)cc1)NC(C)(C)S2
InChIInChI=1S/C20H18N2O2S/c1-20(2)22-17(16-10-15(24-3)8-9-19(16)25-20)11-18(23)14-6-4-13(12-21)5-7-14/h4-11,22H,1-3H3/b17-11-
InChIKeyANMDVTKEBHZXKJ-BOPFTXTBSA-N
MW350.44 g/mol
LogP4.22
Rot. Bonds3

About 4-[(2Z)-2-(6-methoxy-2,2-dimethyl-3H-1,3-benzothiazin-4-ylidene)acetyl]benzonitrile

4-[(2Z)-2-(6-methoxy-2,2-dimethyl-3H-1,3-benzothiazin-4-ylidene)acetyl]benzonitrile (PubChem CID 69212049) has the molecular formula C20H18N2O2S and a molecular weight of 350.44 g/mol. Its IUPAC name is 4-[(2Z)-2-(6-methoxy-2,2-dimethyl-3H-1,3-benzothiazin-4-ylidene)acetyl]benzonitrile.

Molecular Properties

Compound Name4-[(2Z)-2-(6-methoxy-2,2-dimethyl-3H-1,3-benzothiazin-4-ylidene)acetyl]benzonitrile
PubChem CID69212049
Molecular FormulaC20H18N2O2S
Molecular Weight350.44 g/mol
Exact Mass350.11
IUPAC Name4-[(2Z)-2-(6-methoxy-2,2-dimethyl-3H-1,3-benzothiazin-4-ylidene)acetyl]benzonitrile
SMILESCOc1ccc2c(c1)/C(=C/C(=O)c1ccc(C#N)cc1)NC(C)(C)S2
InChIInChI=1S/C20H18N2O2S/c1-20(2)22-17(16-10-15(24-3)8-9-19(16)25-20)11-18(23)14-6-4-13(12-21)5-7-14/h4-11,22H,1-3H3/b17-11-
InChIKeyANMDVTKEBHZXKJ-BOPFTXTBSA-N
XLogP4.22
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(6-methoxy-2,2-dimethyl-3H-1,3-benzothiazin-4-ylidene)-1-(4-methoxyphenyl)ethanone
CID 69211336
4-cyano-N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]benzamide
CID 69213605
(2Z)-1-(4-methoxyphenyl)-2-(7-methoxy-3,3,5-trimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
CID 69212663
(2Z)-2-(6-methoxy-3,3-dimethyl-2H-isoindol-1-ylidene)-1-(4-pyrrolidin-1-ylphenyl)ethanone
CID 69215477
4-[2-(7-cyclopentyloxy-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]benzonitrile
CID 69213735
3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]benzoic acid
CID 69211939
2-(3,3-diethyl-7-methoxy-2,4-dihydroisoquinolin-1-ylidene)-1-(4-nitrophenyl)ethanone
CID 69210024
4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-propan-2-ylbenzamide
CID 69211900
4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-(4-methoxyphenyl)benzamide
CID 69211691
4-[(2E)-2-[1-[(3-methoxyphenyl)methyl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile
CID 21255340
4-methoxy(13C)benzonitrile
CID 175991125
N-(2-hydroxyethyl)-4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methylbenzamide
CID 69214682

Frequently Asked Questions

What is the IUPAC name of 4-[(2Z)-2-(6-methoxy-2,2-dimethyl-3H-1,3-benzothiazin-4-ylidene)acetyl]benzonitrile?
The IUPAC name of 4-[(2Z)-2-(6-methoxy-2,2-dimethyl-3H-1,3-benzothiazin-4-ylidene)acetyl]benzonitrile (CID 69212049) is 4-[(2Z)-2-(6-methoxy-2,2-dimethyl-3H-1,3-benzothiazin-4-ylidene)acetyl]benzonitrile.
What is the SMILES notation for 4-[(2Z)-2-(6-methoxy-2,2-dimethyl-3H-1,3-benzothiazin-4-ylidene)acetyl]benzonitrile?
The canonical SMILES for 4-[(2Z)-2-(6-methoxy-2,2-dimethyl-3H-1,3-benzothiazin-4-ylidene)acetyl]benzonitrile is COc1ccc2c(c1)/C(=C/C(=O)c1ccc(C#N)cc1)NC(C)(C)S2.
What is the InChIKey of 4-[(2Z)-2-(6-methoxy-2,2-dimethyl-3H-1,3-benzothiazin-4-ylidene)acetyl]benzonitrile?
The InChIKey is ANMDVTKEBHZXKJ-BOPFTXTBSA-N. The full InChI is InChI=1S/C20H18N2O2S/c1-20(2)22-17(16-10-15(24-3)8-9-19(16)25-20)11-18(23)14-6-4-13(12-21)5-7-14/h4-11,22H,1-3H3/b17-11-.
What are the key properties of 4-[(2Z)-2-(6-methoxy-2,2-dimethyl-3H-1,3-benzothiazin-4-ylidene)acetyl]benzonitrile?
4-[(2Z)-2-(6-methoxy-2,2-dimethyl-3H-1,3-benzothiazin-4-ylidene)acetyl]benzonitrile has a molecular weight of 350.44 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2Z)-2-(6-methoxy-2,2-dimethyl-3H-1,3-benzothiazin-4-ylidene)acetyl]benzonitrile is sourced from PubChem (CID 69212049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).