(2Z)-N-[(4-methylphenyl)methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide

C18H16N2O2S — CID 6307072

IUPAC(2Z)-N-[(4-methylphenyl)methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide
SMILESCc1ccc(CNC(=O)/C=C2\Sc3ccccc3NC2=O)cc1
InChIInChI=1S/C18H16N2O2S/c1-12-6-8-13(9-7-12)11-19-17(21)10-16-18(22)20-14-4-2-3-5-15(14)23-16/h2-10H,11H2,1H3,(H,19,21)(H,20,22)/b16-10-
InChIKeyWWSMJWQILYRFGY-YBEGLDIGSA-N
MW324.41 g/mol
LogP3.24
Rot. Bonds3

About (2Z)-N-[(4-methylphenyl)methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide

(2Z)-N-[(4-methylphenyl)methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide (PubChem CID 6307072) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is (2Z)-N-[(4-methylphenyl)methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide.

Molecular Properties

Compound Name(2Z)-N-[(4-methylphenyl)methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide
PubChem CID6307072
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC Name(2Z)-N-[(4-methylphenyl)methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide
SMILESCc1ccc(CNC(=O)/C=C2\Sc3ccccc3NC2=O)cc1
InChIInChI=1S/C18H16N2O2S/c1-12-6-8-13(9-7-12)11-19-17(21)10-16-18(22)20-14-4-2-3-5-15(14)23-16/h2-10H,11H2,1H3,(H,19,21)(H,20,22)/b16-10-
InChIKeyWWSMJWQILYRFGY-YBEGLDIGSA-N
XLogP3.24
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2Z)-N-[(4-methylphenyl)methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2Z)-N-[2-(4-methylphenyl)ethyl]-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide
CID 46249840
N-(3-methylbutyl)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide
CID 3433683
N-(2,2-dimethoxyethyl)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide
CID 3611840
N-butan-2-yl-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide
CID 4110581
N-benzyl-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetamide
CID 2905869
(2E)-N-[(2S)-3-methylbutan-2-yl]-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide
CID 92756576
(2Z)-N-[(2R)-3-methylbutan-2-yl]-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide
CID 100558893
2-[(4-methylphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 4278965
(2E)-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide
CID 93292945
N-[(4-fluorophenyl)methyl]-4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide
CID 3485358
(2Z)-N-cyclopentyl-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide
CID 6307047
propan-2-yl (2E)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetate
CID 101252911

Frequently Asked Questions

What is the IUPAC name of (2Z)-N-[(4-methylphenyl)methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide?
The IUPAC name of (2Z)-N-[(4-methylphenyl)methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide (CID 6307072) is (2Z)-N-[(4-methylphenyl)methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide.
What is the SMILES notation for (2Z)-N-[(4-methylphenyl)methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide?
The canonical SMILES for (2Z)-N-[(4-methylphenyl)methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide is Cc1ccc(CNC(=O)/C=C2\Sc3ccccc3NC2=O)cc1.
What is the InChIKey of (2Z)-N-[(4-methylphenyl)methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide?
The InChIKey is WWSMJWQILYRFGY-YBEGLDIGSA-N. The full InChI is InChI=1S/C18H16N2O2S/c1-12-6-8-13(9-7-12)11-19-17(21)10-16-18(22)20-14-4-2-3-5-15(14)23-16/h2-10H,11H2,1H3,(H,19,21)(H,20,22)/b16-10-.
What are the key properties of (2Z)-N-[(4-methylphenyl)methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide?
(2Z)-N-[(4-methylphenyl)methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide has a molecular weight of 324.41 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-N-[(4-methylphenyl)methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide is sourced from PubChem (CID 6307072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).