3-[2-[(tert-butylamino)methyl]prop-2-enyl]-1,3-benzothiazine-2,4-dione

C16H20N2O2S — CID 103072944

IUPAC3-[2-[(tert-butylamino)methyl]prop-2-enyl]-1,3-benzothiazine-2,4-dione
SMILESC=C(CNC(C)(C)C)Cn1c(=O)sc2ccccc2c1=O
InChIInChI=1S/C16H20N2O2S/c1-11(9-17-16(2,3)4)10-18-14(19)12-7-5-6-8-13(12)21-15(18)20/h5-8,17H,1,9-10H2,2-4H3
InChIKeyQFMNUPVXXVFNKZ-UHFFFAOYSA-N
MW304.41 g/mol
LogP2.37
Rot. Bonds4

About 3-[2-[(tert-butylamino)methyl]prop-2-enyl]-1,3-benzothiazine-2,4-dione

3-[2-[(tert-butylamino)methyl]prop-2-enyl]-1,3-benzothiazine-2,4-dione (PubChem CID 103072944) has the molecular formula C16H20N2O2S and a molecular weight of 304.41 g/mol. Its IUPAC name is 3-[2-[(tert-butylamino)methyl]prop-2-enyl]-1,3-benzothiazine-2,4-dione.

Molecular Properties

Compound Name3-[2-[(tert-butylamino)methyl]prop-2-enyl]-1,3-benzothiazine-2,4-dione
PubChem CID103072944
Molecular FormulaC16H20N2O2S
Molecular Weight304.41 g/mol
Exact Mass304.12
IUPAC Name3-[2-[(tert-butylamino)methyl]prop-2-enyl]-1,3-benzothiazine-2,4-dione
SMILESC=C(CNC(C)(C)C)Cn1c(=O)sc2ccccc2c1=O
InChIInChI=1S/C16H20N2O2S/c1-11(9-17-16(2,3)4)10-18-14(19)12-7-5-6-8-13(12)21-15(18)20/h5-8,17H,1,9-10H2,2-4H3
InChIKeyQFMNUPVXXVFNKZ-UHFFFAOYSA-N
XLogP2.37
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[2-[(tert-butylamino)methyl]prop-2-enyl]-1,3-benzothiazine-2,4-dione 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

3-[2-[(tert-butylamino)methyl]prop-2-enyl]-4-methyl-1,3-thiazol-2-one
CID 103071946
3-[2-[(tert-butylamino)methyl]prop-2-enyl]-1,3-benzoxazol-2-one
CID 103071721
1-[2-[(tert-butylamino)methyl]prop-2-enyl]-3,3-dimethylindol-2-one
CID 103072771
3-[2-(bromomethyl)pentyl]-1,3-benzothiazine-2,4-dione
CID 113382296
3-(2-morpholin-4-ylethyl)-1,3-benzothiazine-2,4-dione
CID 3780799
10-[2-(methylaminomethyl)prop-2-enyl]acridin-9-one
CID 103071607
3-[(2,6-dichloro-3-pyridinyl)methyl]-1,3-benzothiazine-2,4-dione
CID 106994285
3-ethyl-4-(ethylamino)-1,3-benzothiazol-2-one
CID 69156706
2-(3,3-dimethyl-2-oxobutyl)-1,2-benzothiazol-3-one
CID 138578978
N-tert-butyl-2-(pyrazol-1-ylmethyl)prop-2-en-1-amine
CID 103071542
2-[2-(ethylaminomethyl)prop-2-enyl]isoquinolin-1-one
CID 103072839
2-[(2-bromophenyl)sulfanylmethyl]-N-tert-butylprop-2-en-1-amine
CID 103068114

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(tert-butylamino)methyl]prop-2-enyl]-1,3-benzothiazine-2,4-dione?
The IUPAC name of 3-[2-[(tert-butylamino)methyl]prop-2-enyl]-1,3-benzothiazine-2,4-dione (CID 103072944) is 3-[2-[(tert-butylamino)methyl]prop-2-enyl]-1,3-benzothiazine-2,4-dione.
What is the SMILES notation for 3-[2-[(tert-butylamino)methyl]prop-2-enyl]-1,3-benzothiazine-2,4-dione?
The canonical SMILES for 3-[2-[(tert-butylamino)methyl]prop-2-enyl]-1,3-benzothiazine-2,4-dione is C=C(CNC(C)(C)C)Cn1c(=O)sc2ccccc2c1=O.
What is the InChIKey of 3-[2-[(tert-butylamino)methyl]prop-2-enyl]-1,3-benzothiazine-2,4-dione?
The InChIKey is QFMNUPVXXVFNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-11(9-17-16(2,3)4)10-18-14(19)12-7-5-6-8-13(12)21-15(18)20/h5-8,17H,1,9-10H2,2-4H3.
What are the key properties of 3-[2-[(tert-butylamino)methyl]prop-2-enyl]-1,3-benzothiazine-2,4-dione?
3-[2-[(tert-butylamino)methyl]prop-2-enyl]-1,3-benzothiazine-2,4-dione has a molecular weight of 304.41 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(tert-butylamino)methyl]prop-2-enyl]-1,3-benzothiazine-2,4-dione is sourced from PubChem (CID 103072944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).