(2E)-N-(3,3-dimethylbutan-2-yl)-2-(3-oxo-4-prop-2-enyl-1,4-benzothiazin-2-ylidene)acetamide

C19H24N2O2S — CID 46087580

IUPAC(2E)-N-(3,3-dimethylbutan-2-yl)-2-(3-oxo-4-prop-2-enyl-1,4-benzothiazin-2-ylidene)acetamide
SMILESC=CCN1C(=O)/C(=C\C(=O)NC(C)C(C)(C)C)Sc2ccccc21
InChIInChI=1S/C19H24N2O2S/c1-6-11-21-14-9-7-8-10-15(14)24-16(18(21)23)12-17(22)20-13(2)19(3,4)5/h6-10,12-13H,1,11H2,2-5H3,(H,20,22)/b16-12+
InChIKeyWJMRTUNITHOZAC-FOWTUZBSSA-N
MW344.48 g/mol
LogP3.75
Rot. Bonds4

About (2E)-N-(3,3-dimethylbutan-2-yl)-2-(3-oxo-4-prop-2-enyl-1,4-benzothiazin-2-ylidene)acetamide

(2E)-N-(3,3-dimethylbutan-2-yl)-2-(3-oxo-4-prop-2-enyl-1,4-benzothiazin-2-ylidene)acetamide (PubChem CID 46087580) has the molecular formula C19H24N2O2S and a molecular weight of 344.48 g/mol. Its IUPAC name is (2E)-N-(3,3-dimethylbutan-2-yl)-2-(3-oxo-4-prop-2-enyl-1,4-benzothiazin-2-ylidene)acetamide.

Molecular Properties

Compound Name(2E)-N-(3,3-dimethylbutan-2-yl)-2-(3-oxo-4-prop-2-enyl-1,4-benzothiazin-2-ylidene)acetamide
PubChem CID46087580
Molecular FormulaC19H24N2O2S
Molecular Weight344.48 g/mol
Exact Mass344.16
IUPAC Name(2E)-N-(3,3-dimethylbutan-2-yl)-2-(3-oxo-4-prop-2-enyl-1,4-benzothiazin-2-ylidene)acetamide
SMILESC=CCN1C(=O)/C(=C\C(=O)NC(C)C(C)(C)C)Sc2ccccc21
InChIInChI=1S/C19H24N2O2S/c1-6-11-21-14-9-7-8-10-15(14)24-16(18(21)23)12-17(22)20-13(2)19(3,4)5/h6-10,12-13H,1,11H2,2-5H3,(H,20,22)/b16-12+
InChIKeyWJMRTUNITHOZAC-FOWTUZBSSA-N
XLogP3.75
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2E)-N-(3,3-dimethylbutan-2-yl)-2-(3-oxo-4-prop-2-enyl-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

CID 3424085
CID 3424085
CID 3690577
CID 3690577
CID 4453660
CID 4453660
CID 44283368
CID 44283368
CID 13293492
CID 13293492
CID 1475210
CID 1475210
CID 3237413
CID 3237413
CID 3237484
CID 3237484
CID 3244815
CID 3244815
CID 3966874
CID 3966874
CID 6110404
CID 6110404
CID 16195324
CID 16195324

Frequently Asked Questions

What is the IUPAC name of (2E)-N-(3,3-dimethylbutan-2-yl)-2-(3-oxo-4-prop-2-enyl-1,4-benzothiazin-2-ylidene)acetamide?
The IUPAC name of (2E)-N-(3,3-dimethylbutan-2-yl)-2-(3-oxo-4-prop-2-enyl-1,4-benzothiazin-2-ylidene)acetamide (CID 46087580) is (2E)-N-(3,3-dimethylbutan-2-yl)-2-(3-oxo-4-prop-2-enyl-1,4-benzothiazin-2-ylidene)acetamide.
What is the SMILES notation for (2E)-N-(3,3-dimethylbutan-2-yl)-2-(3-oxo-4-prop-2-enyl-1,4-benzothiazin-2-ylidene)acetamide?
The canonical SMILES for (2E)-N-(3,3-dimethylbutan-2-yl)-2-(3-oxo-4-prop-2-enyl-1,4-benzothiazin-2-ylidene)acetamide is C=CCN1C(=O)/C(=C\C(=O)NC(C)C(C)(C)C)Sc2ccccc21.
What is the InChIKey of (2E)-N-(3,3-dimethylbutan-2-yl)-2-(3-oxo-4-prop-2-enyl-1,4-benzothiazin-2-ylidene)acetamide?
The InChIKey is WJMRTUNITHOZAC-FOWTUZBSSA-N. The full InChI is InChI=1S/C19H24N2O2S/c1-6-11-21-14-9-7-8-10-15(14)24-16(18(21)23)12-17(22)20-13(2)19(3,4)5/h6-10,12-13H,1,11H2,2-5H3,(H,20,22)/b16-12+.
What are the key properties of (2E)-N-(3,3-dimethylbutan-2-yl)-2-(3-oxo-4-prop-2-enyl-1,4-benzothiazin-2-ylidene)acetamide?
(2E)-N-(3,3-dimethylbutan-2-yl)-2-(3-oxo-4-prop-2-enyl-1,4-benzothiazin-2-ylidene)acetamide has a molecular weight of 344.48 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-(3,3-dimethylbutan-2-yl)-2-(3-oxo-4-prop-2-enyl-1,4-benzothiazin-2-ylidene)acetamide is sourced from PubChem (CID 46087580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).