N-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]-4-fluorobenzamide

C16H14FN3O3S — CID 135490144

IUPACN-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]-4-fluorobenzamide
SMILESO=C(NCC/N=C1\NS(=O)(=O)c2ccccc21)c1ccc(F)cc1
InChIInChI=1S/C16H14FN3O3S/c17-12-7-5-11(6-8-12)16(21)19-10-9-18-15-13-3-1-2-4-14(13)24(22,23)20-15/h1-8H,9-10H2,(H,18,20)(H,19,21)
InChIKeyTVRXTRWEXUDGAB-UHFFFAOYSA-N
MW347.37 g/mol
LogP1.29
Rot. Bonds4

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

N-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]-4-fluorobenzamide (PubChem CID 135490144) has the molecular formula C16H14FN3O3S and a molecular weight of 347.37 g/mol. Its IUPAC name is N-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]-4-fluorobenzamide
PubChem CID135490144
Molecular FormulaC16H14FN3O3S
Molecular Weight347.37 g/mol
Exact Mass347.07
IUPAC NameN-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]-4-fluorobenzamide
SMILESO=C(NCC/N=C1\NS(=O)(=O)c2ccccc21)c1ccc(F)cc1
InChIInChI=1S/C16H14FN3O3S/c17-12-7-5-11(6-8-12)16(21)19-10-9-18-15-13-3-1-2-4-14(13)24(22,23)20-15/h1-8H,9-10H2,(H,18,20)(H,19,21)
InChIKeyTVRXTRWEXUDGAB-UHFFFAOYSA-N
XLogP1.29
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]-4-fluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]-4-fluorobenzamide?
The IUPAC name of N-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]-4-fluorobenzamide (CID 135490144) is N-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]-4-fluorobenzamide.
What is the SMILES notation for N-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]-4-fluorobenzamide?
The canonical SMILES for N-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]-4-fluorobenzamide is O=C(NCC/N=C1\NS(=O)(=O)c2ccccc21)c1ccc(F)cc1.
What is the InChIKey of N-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]-4-fluorobenzamide?
The InChIKey is TVRXTRWEXUDGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O3S/c17-12-7-5-11(6-8-12)16(21)19-10-9-18-15-13-3-1-2-4-14(13)24(22,23)20-15/h1-8H,9-10H2,(H,18,20)(H,19,21).
What are the key properties of N-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]-4-fluorobenzamide?
N-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]-4-fluorobenzamide has a molecular weight of 347.37 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]-4-fluorobenzamide is sourced from PubChem (CID 135490144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).