(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-[(4-propan-2-ylphenyl)methyl]propanamide

C21H25N3O3S — CID 136827026

IUPAC(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-[(4-propan-2-ylphenyl)methyl]propanamide
SMILESCC(C)c1ccc(CN(C)C(=O)[C@@H](C)/N=C2\NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C21H25N3O3S/c1-14(2)17-11-9-16(10-12-17)13-24(4)21(25)15(3)22-20-18-7-5-6-8-19(18)28(26,27)23-20/h5-12,14-15H,13H2,1-4H3,(H,22,23)/t15-/m1/s1
InChIKeyKEZFLWTVURROHC-OAHLLOKOSA-N
MW399.52 g/mol
LogP2.90
Rot. Bonds5

About (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-[(4-propan-2-ylphenyl)methyl]propanamide

(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-[(4-propan-2-ylphenyl)methyl]propanamide (PubChem CID 136827026) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-[(4-propan-2-ylphenyl)methyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-[(4-propan-2-ylphenyl)methyl]propanamide
PubChem CID136827026
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-[(4-propan-2-ylphenyl)methyl]propanamide
SMILESCC(C)c1ccc(CN(C)C(=O)[C@@H](C)/N=C2\NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C21H25N3O3S/c1-14(2)17-11-9-16(10-12-17)13-24(4)21(25)15(3)22-20-18-7-5-6-8-19(18)28(26,27)23-20/h5-12,14-15H,13H2,1-4H3,(H,22,23)/t15-/m1/s1
InChIKeyKEZFLWTVURROHC-OAHLLOKOSA-N
XLogP2.90
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-[(4-propan-2-ylphenyl)methyl]propanamide 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-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl-methylamino]-2-methylpropanoic acid
CID 136995324
(2S)-N-[(3-chlorophenyl)methyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N,3-dimethylbutanamide
CID 135857752
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135935668
2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl-propan-2-ylamino]acetic acid
CID 136990438
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-(4-propan-2-ylphenyl)butanamide
CID 135883987
(4-methylphenyl)methyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135596377
(3,4-dichlorophenyl)methyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135582697
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-propylphenyl)propanamide
CID 135722980
1,1-dioxo-N-pentan-2-yl-1,2-benzothiazol-3-imine
CID 135907448
(2S)-N-[(3-chlorophenyl)methyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135749974
1,1-dioxo-N-(1-phenylethyl)-1,2-benzothiazol-3-imine
CID 135440745
[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135597873

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-[(4-propan-2-ylphenyl)methyl]propanamide?
The IUPAC name of (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-[(4-propan-2-ylphenyl)methyl]propanamide (CID 136827026) is (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-[(4-propan-2-ylphenyl)methyl]propanamide.
What is the SMILES notation for (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-[(4-propan-2-ylphenyl)methyl]propanamide?
The canonical SMILES for (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-[(4-propan-2-ylphenyl)methyl]propanamide is CC(C)c1ccc(CN(C)C(=O)[C@@H](C)/N=C2\NS(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-[(4-propan-2-ylphenyl)methyl]propanamide?
The InChIKey is KEZFLWTVURROHC-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-14(2)17-11-9-16(10-12-17)13-24(4)21(25)15(3)22-20-18-7-5-6-8-19(18)28(26,27)23-20/h5-12,14-15H,13H2,1-4H3,(H,22,23)/t15-/m1/s1.
What are the key properties of (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-[(4-propan-2-ylphenyl)methyl]propanamide?
(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-[(4-propan-2-ylphenyl)methyl]propanamide has a molecular weight of 399.52 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-[(4-propan-2-ylphenyl)methyl]propanamide is sourced from PubChem (CID 136827026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).