(2S)-N-[4-(difluoromethoxy)phenyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide

C17H15F2N3O4S — CID 135625193

IUPAC(2S)-N-[4-(difluoromethoxy)phenyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
SMILESC[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C17H15F2N3O4S/c1-10(16(23)21-11-6-8-12(9-7-11)26-17(18)19)20-15-13-4-2-3-5-14(13)27(24,25)22-15/h2-10,17H,1H3,(H,20,22)(H,21,23)/t10-/m0/s1
InChIKeyQBBDJHNEZKJJIP-JTQLQIEISA-N
MW395.39 g/mol
LogP2.35
Rot. Bonds5

About (2S)-N-[4-(difluoromethoxy)phenyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide

(2S)-N-[4-(difluoromethoxy)phenyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide (PubChem CID 135625193) has the molecular formula C17H15F2N3O4S and a molecular weight of 395.39 g/mol. Its IUPAC name is (2S)-N-[4-(difluoromethoxy)phenyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[4-(difluoromethoxy)phenyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
PubChem CID135625193
Molecular FormulaC17H15F2N3O4S
Molecular Weight395.39 g/mol
Exact Mass395.08
IUPAC Name(2S)-N-[4-(difluoromethoxy)phenyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
SMILESC[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C17H15F2N3O4S/c1-10(16(23)21-11-6-8-12(9-7-11)26-17(18)19)20-15-13-4-2-3-5-14(13)27(24,25)22-15/h2-10,17H,1H3,(H,20,22)(H,21,23)/t10-/m0/s1
InChIKeyQBBDJHNEZKJJIP-JTQLQIEISA-N
XLogP2.35
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-propylphenyl)propanamide
CID 135722980
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 135931955
(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135659947
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-fluorophenyl)ethyl]propanamide
CID 135889060
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135756843
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-(4-propan-2-ylphenyl)butanamide
CID 135883987
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(ethylaminomethyl)phenyl]propanamide;hydrochloride
CID 137140966
N-(4-bromophenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentanamide
CID 136933026
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-methoxyphenyl)methyl]propanamide
CID 135625180
[2-(naphthalen-2-ylamino)-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135732254
[1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate
CID 135608956
[(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 (2S)-N-[4-(difluoromethoxy)phenyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide?
The IUPAC name of (2S)-N-[4-(difluoromethoxy)phenyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide (CID 135625193) is (2S)-N-[4-(difluoromethoxy)phenyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide.
What is the SMILES notation for (2S)-N-[4-(difluoromethoxy)phenyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide?
The canonical SMILES for (2S)-N-[4-(difluoromethoxy)phenyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide is C[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(OC(F)F)cc1.
What is the InChIKey of (2S)-N-[4-(difluoromethoxy)phenyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide?
The InChIKey is QBBDJHNEZKJJIP-JTQLQIEISA-N. The full InChI is InChI=1S/C17H15F2N3O4S/c1-10(16(23)21-11-6-8-12(9-7-11)26-17(18)19)20-15-13-4-2-3-5-14(13)27(24,25)22-15/h2-10,17H,1H3,(H,20,22)(H,21,23)/t10-/m0/s1.
What are the key properties of (2S)-N-[4-(difluoromethoxy)phenyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide?
(2S)-N-[4-(difluoromethoxy)phenyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide has a molecular weight of 395.39 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(difluoromethoxy)phenyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide is sourced from PubChem (CID 135625193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).