N-(3,5-difluorophenyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide

C16H13F2N3O3S — CID 135877255

IUPACN-(3,5-difluorophenyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
SMILESO=C(CC/N=C1\NS(=O)(=O)c2ccccc21)Nc1cc(F)cc(F)c1
InChIInChI=1S/C16H13F2N3O3S/c17-10-7-11(18)9-12(8-10)20-15(22)5-6-19-16-13-3-1-2-4-14(13)25(23,24)21-16/h1-4,7-9H,5-6H2,(H,19,21)(H,20,22)
InChIKeyWCVMDENORWCCOK-UHFFFAOYSA-N
MW365.36 g/mol
LogP2.03
Rot. Bonds4

About N-(3,5-difluorophenyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide

N-(3,5-difluorophenyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide (PubChem CID 135877255) has the molecular formula C16H13F2N3O3S and a molecular weight of 365.36 g/mol. Its IUPAC name is N-(3,5-difluorophenyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide.

Molecular Properties

Compound NameN-(3,5-difluorophenyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
PubChem CID135877255
Molecular FormulaC16H13F2N3O3S
Molecular Weight365.36 g/mol
Exact Mass365.06
IUPAC NameN-(3,5-difluorophenyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
SMILESO=C(CC/N=C1\NS(=O)(=O)c2ccccc21)Nc1cc(F)cc(F)c1
InChIInChI=1S/C16H13F2N3O3S/c17-10-7-11(18)9-12(8-10)20-15(22)5-6-19-16-13-3-1-2-4-14(13)25(23,24)21-16/h1-4,7-9H,5-6H2,(H,19,21)(H,20,22)
InChIKeyWCVMDENORWCCOK-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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Frequently Asked Questions

What is the IUPAC name of N-(3,5-difluorophenyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide?
The IUPAC name of N-(3,5-difluorophenyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide (CID 135877255) is N-(3,5-difluorophenyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide.
What is the SMILES notation for N-(3,5-difluorophenyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide?
The canonical SMILES for N-(3,5-difluorophenyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide is O=C(CC/N=C1\NS(=O)(=O)c2ccccc21)Nc1cc(F)cc(F)c1.
What is the InChIKey of N-(3,5-difluorophenyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide?
The InChIKey is WCVMDENORWCCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3O3S/c17-10-7-11(18)9-12(8-10)20-15(22)5-6-19-16-13-3-1-2-4-14(13)25(23,24)21-16/h1-4,7-9H,5-6H2,(H,19,21)(H,20,22).
What are the key properties of N-(3,5-difluorophenyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide?
N-(3,5-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-(3,5-difluorophenyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide is sourced from PubChem (CID 135877255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).