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

C16H13F2N3O3S — CID 135785189

IUPACN-(2,4-difluorophenyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
SMILESO=C(CC/N=C1\NS(=O)(=O)c2ccccc21)Nc1ccc(F)cc1F
InChIInChI=1S/C16H13F2N3O3S/c17-10-5-6-13(12(18)9-10)20-15(22)7-8-19-16-11-3-1-2-4-14(11)25(23,24)21-16/h1-6,9H,7-8H2,(H,19,21)(H,20,22)
InChIKeyQSSYEKLAAYBHAA-UHFFFAOYSA-N
MW365.36 g/mol
LogP2.03
Rot. Bonds4

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

N-(2,4-difluorophenyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide (PubChem CID 135785189) has the molecular formula C16H13F2N3O3S and a molecular weight of 365.36 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
PubChem CID135785189
Molecular FormulaC16H13F2N3O3S
Molecular Weight365.36 g/mol
Exact Mass365.06
IUPAC NameN-(2,4-difluorophenyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
SMILESO=C(CC/N=C1\NS(=O)(=O)c2ccccc21)Nc1ccc(F)cc1F
InChIInChI=1S/C16H13F2N3O3S/c17-10-5-6-13(12(18)9-10)20-15(22)7-8-19-16-11-3-1-2-4-14(11)25(23,24)21-16/h1-6,9H,7-8H2,(H,19,21)(H,20,22)
InChIKeyQSSYEKLAAYBHAA-UHFFFAOYSA-N
XLogP2.03
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylphenyl)propanamide
CID 135520049
N-(2-chloro-4-fluorophenyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135401587
2,2-difluoro-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]cyclopropane-1-carboxamide
CID 52945163
3,3,3-trifluoro-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]propanamide
CID 52946270
N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-1-methylcyclopropane-1-carboxamide
CID 52946384
N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]cyclopropanecarboxamide
CID 52948698
4-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-N-(4-fluorophenyl)butanamide
CID 52949687
N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 52949966
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(3-fluoro-4-methylphenyl)propanamide
CID 135512180
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 9268069
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-fluorophenyl)methyl]propanamide
CID 135455222
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(4-fluorophenyl)piperidine-3-carboxamide
CID 16327737

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide?
The IUPAC name of N-(2,4-difluorophenyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide (CID 135785189) is N-(2,4-difluorophenyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide?
The canonical SMILES for N-(2,4-difluorophenyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide is O=C(CC/N=C1\NS(=O)(=O)c2ccccc21)Nc1ccc(F)cc1F.
What is the InChIKey of N-(2,4-difluorophenyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide?
The InChIKey is QSSYEKLAAYBHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3O3S/c17-10-5-6-13(12(18)9-10)20-15(22)7-8-19-16-11-3-1-2-4-14(11)25(23,24)21-16/h1-6,9H,7-8H2,(H,19,21)(H,20,22).
What are the key properties of N-(2,4-difluorophenyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide?
N-(2,4-difluorophenyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide has a molecular weight of 365.36 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide is sourced from PubChem (CID 135785189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).