2-(6-methoxy-2,2-dimethyl-3H-1,3-benzothiazin-4-ylidene)-1-(4-methoxyphenyl)ethanone

C20H21NO3S — CID 69211336

IUPAC2-(6-methoxy-2,2-dimethyl-3H-1,3-benzothiazin-4-ylidene)-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)C=C2NC(C)(C)Sc3ccc(OC)cc32)cc1
InChIInChI=1S/C20H21NO3S/c1-20(2)21-17(16-11-15(24-4)9-10-19(16)25-20)12-18(22)13-5-7-14(23-3)8-6-13/h5-12,21H,1-4H3
InChIKeyUUFOCLSNSUSKMO-UHFFFAOYSA-N
MW355.46 g/mol
LogP4.36
Rot. Bonds4

About 2-(6-methoxy-2,2-dimethyl-3H-1,3-benzothiazin-4-ylidene)-1-(4-methoxyphenyl)ethanone

2-(6-methoxy-2,2-dimethyl-3H-1,3-benzothiazin-4-ylidene)-1-(4-methoxyphenyl)ethanone (PubChem CID 69211336) has the molecular formula C20H21NO3S and a molecular weight of 355.46 g/mol. Its IUPAC name is 2-(6-methoxy-2,2-dimethyl-3H-1,3-benzothiazin-4-ylidene)-1-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-(6-methoxy-2,2-dimethyl-3H-1,3-benzothiazin-4-ylidene)-1-(4-methoxyphenyl)ethanone
PubChem CID69211336
Molecular FormulaC20H21NO3S
Molecular Weight355.46 g/mol
Exact Mass355.12
IUPAC Name2-(6-methoxy-2,2-dimethyl-3H-1,3-benzothiazin-4-ylidene)-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)C=C2NC(C)(C)Sc3ccc(OC)cc32)cc1
InChIInChI=1S/C20H21NO3S/c1-20(2)21-17(16-11-15(24-4)9-10-19(16)25-20)12-18(22)13-5-7-14(23-3)8-6-13/h5-12,21H,1-4H3
InChIKeyUUFOCLSNSUSKMO-UHFFFAOYSA-N
XLogP4.36
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(6-methoxy-2,2-dimethyl-3H-1,3-benzothiazin-4-ylidene)-1-(4-methoxyphenyl)ethanone with MolForge

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Related Compounds

4-[(2Z)-2-(6-methoxy-2,2-dimethyl-3H-1,3-benzothiazin-4-ylidene)acetyl]benzonitrile
CID 69212049
(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-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-(4-methoxyphenyl)benzamide
CID 69211691
3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]benzoic acid
CID 69211939
4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-propan-2-ylbenzamide
CID 69211900
2-(3,3-diethyl-7-methoxy-2,4-dihydroisoquinolin-1-ylidene)-1-(4-nitrophenyl)ethanone
CID 69210024
N-benzyl-4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methylbenzamide
CID 69215339
2-methoxy-N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]acetamide
CID 69214695
N-(2,2-dimethylpropyl)-4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]benzamide
CID 69213366
N-(2-hydroxyethyl)-4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methylbenzamide
CID 69214682
4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methyl-N-(2-phenylethyl)benzamide
CID 69213873

Frequently Asked Questions

What is the IUPAC name of 2-(6-methoxy-2,2-dimethyl-3H-1,3-benzothiazin-4-ylidene)-1-(4-methoxyphenyl)ethanone?
The IUPAC name of 2-(6-methoxy-2,2-dimethyl-3H-1,3-benzothiazin-4-ylidene)-1-(4-methoxyphenyl)ethanone (CID 69211336) is 2-(6-methoxy-2,2-dimethyl-3H-1,3-benzothiazin-4-ylidene)-1-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 2-(6-methoxy-2,2-dimethyl-3H-1,3-benzothiazin-4-ylidene)-1-(4-methoxyphenyl)ethanone?
The canonical SMILES for 2-(6-methoxy-2,2-dimethyl-3H-1,3-benzothiazin-4-ylidene)-1-(4-methoxyphenyl)ethanone is COc1ccc(C(=O)C=C2NC(C)(C)Sc3ccc(OC)cc32)cc1.
What is the InChIKey of 2-(6-methoxy-2,2-dimethyl-3H-1,3-benzothiazin-4-ylidene)-1-(4-methoxyphenyl)ethanone?
The InChIKey is UUFOCLSNSUSKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3S/c1-20(2)21-17(16-11-15(24-4)9-10-19(16)25-20)12-18(22)13-5-7-14(23-3)8-6-13/h5-12,21H,1-4H3.
What are the key properties of 2-(6-methoxy-2,2-dimethyl-3H-1,3-benzothiazin-4-ylidene)-1-(4-methoxyphenyl)ethanone?
2-(6-methoxy-2,2-dimethyl-3H-1,3-benzothiazin-4-ylidene)-1-(4-methoxyphenyl)ethanone has a molecular weight of 355.46 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methoxy-2,2-dimethyl-3H-1,3-benzothiazin-4-ylidene)-1-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 69211336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).