2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[4-(trifluoromethyl)phenyl]acetamide

C16H12F3N3O3S — CID 135618471

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(C/N=C1\NS(=O)(=O)c2ccccc21)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H12F3N3O3S/c17-16(18,19)10-5-7-11(8-6-10)21-14(23)9-20-15-12-3-1-2-4-13(12)26(24,25)22-15/h1-8H,9H2,(H,20,22)(H,21,23)
InChIKeyQRDMHOVUDXZHSC-UHFFFAOYSA-N
MW383.35 g/mol
LogP2.38
Rot. Bonds3

About 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[4-(trifluoromethyl)phenyl]acetamide

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 135618471) has the molecular formula C16H12F3N3O3S and a molecular weight of 383.35 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID135618471
Molecular FormulaC16H12F3N3O3S
Molecular Weight383.35 g/mol
Exact Mass383.06
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(C/N=C1\NS(=O)(=O)c2ccccc21)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H12F3N3O3S/c17-16(18,19)10-5-7-11(8-6-10)21-14(23)9-20-15-12-3-1-2-4-13(12)26(24,25)22-15/h1-8H,9H2,(H,20,22)(H,21,23)
InChIKeyQRDMHOVUDXZHSC-UHFFFAOYSA-N
XLogP2.38
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.35
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[4-(trifluoromethyl)phenyl]acetamide 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

N-(3-amino-2,2-difluoropropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide;hydrochloride
CID 137081397
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[4-(2,2,2-trifluoroethoxy)phenyl]propanamide
CID 135569837
2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]acetic acid
CID 135952298
N-[2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]ethyl]benzamide
CID 135858581
[2-(4-tert-butylanilino)-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135889385
N-(1-adamantyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide
CID 135954932
N-cyclopropyl-3-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]benzamide
CID 135401608
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylphenyl)hexanamide
CID 137275628
N-(4-bromophenyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 135869290
N-(4-butan-2-ylphenyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135930572
2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]-4-methylpentanoic acid
CID 136949455
propyl 4-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoylamino]benzoate
CID 135995519

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[4-(trifluoromethyl)phenyl]acetamide (CID 135618471) is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[4-(trifluoromethyl)phenyl]acetamide is O=C(C/N=C1\NS(=O)(=O)c2ccccc21)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is QRDMHOVUDXZHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O3S/c17-16(18,19)10-5-7-11(8-6-10)21-14(23)9-20-15-12-3-1-2-4-13(12)26(24,25)22-15/h1-8H,9H2,(H,20,22)(H,21,23).
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[4-(trifluoromethyl)phenyl]acetamide?
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 383.35 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 135618471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).