(2E)-2-[4-[(3-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]-N,N-dimethylacetamide

C20H20N2O3S — CID 46089871

IUPAC(2E)-2-[4-[(3-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]-N,N-dimethylacetamide
SMILESCOc1cccc(CN2C(=O)/C(=C\C(=O)N(C)C)Sc3ccccc32)c1
InChIInChI=1S/C20H20N2O3S/c1-21(2)19(23)12-18-20(24)22(16-9-4-5-10-17(16)26-18)13-14-7-6-8-15(11-14)25-3/h4-12H,13H2,1-3H3/b18-12+
InChIKeyUVANTCUJXSEXME-LDADJPATSA-N
MW368.46 g/mol
LogP3.31
Rot. Bonds4

About (2E)-2-[4-[(3-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]-N,N-dimethylacetamide

(2E)-2-[4-[(3-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]-N,N-dimethylacetamide (PubChem CID 46089871) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is (2E)-2-[4-[(3-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]-N,N-dimethylacetamide.

Molecular Properties

Compound Name(2E)-2-[4-[(3-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]-N,N-dimethylacetamide
PubChem CID46089871
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Name(2E)-2-[4-[(3-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]-N,N-dimethylacetamide
SMILESCOc1cccc(CN2C(=O)/C(=C\C(=O)N(C)C)Sc3ccccc32)c1
InChIInChI=1S/C20H20N2O3S/c1-21(2)19(23)12-18-20(24)22(16-9-4-5-10-17(16)26-18)13-14-7-6-8-15(11-14)25-3/h4-12H,13H2,1-3H3/b18-12+
InChIKeyUVANTCUJXSEXME-LDADJPATSA-N
XLogP3.31
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2E)-N,N-diethyl-2-[4-[(3-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide
CID 46089846
(2E)-2-[1-[(3-methoxyphenyl)methyl]-2-oxoindol-3-ylidene]acetic acid
CID 58101368
N-benzyl-5-[(3-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 15990744
1-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-[(3-methoxyphenyl)methyl]urea
CID 22511663
5-[(3-methoxyphenyl)methyl]-6-oxo-N-(2-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 20854105
ethyl 2-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetate
CID 3614997
2-ethoxyethyl 5-[(3-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
CID 22575392
(2Z)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide
CID 46249814
N-(2-methoxyethyl)-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 46373975
N-benzyl-2-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide
CID 3614995
N-(1,2-diphenylethyl)-2-[3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-2-ylidene]acetamide
CID 71959225
4-[(3-methylphenyl)methyl]-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one
CID 4070489

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[4-[(3-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]-N,N-dimethylacetamide?
The IUPAC name of (2E)-2-[4-[(3-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]-N,N-dimethylacetamide (CID 46089871) is (2E)-2-[4-[(3-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]-N,N-dimethylacetamide.
What is the SMILES notation for (2E)-2-[4-[(3-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]-N,N-dimethylacetamide?
The canonical SMILES for (2E)-2-[4-[(3-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]-N,N-dimethylacetamide is COc1cccc(CN2C(=O)/C(=C\C(=O)N(C)C)Sc3ccccc32)c1.
What is the InChIKey of (2E)-2-[4-[(3-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]-N,N-dimethylacetamide?
The InChIKey is UVANTCUJXSEXME-LDADJPATSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-21(2)19(23)12-18-20(24)22(16-9-4-5-10-17(16)26-18)13-14-7-6-8-15(11-14)25-3/h4-12H,13H2,1-3H3/b18-12+.
What are the key properties of (2E)-2-[4-[(3-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]-N,N-dimethylacetamide?
(2E)-2-[4-[(3-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]-N,N-dimethylacetamide has a molecular weight of 368.46 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[4-[(3-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]-N,N-dimethylacetamide is sourced from PubChem (CID 46089871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).