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

C17H14F3N3O3S — CID 135887020

IUPAC3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(trifluoromethyl)phenyl]propanamide
SMILESO=C(CC/N=C1\NS(=O)(=O)c2ccccc21)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H14F3N3O3S/c18-17(19,20)11-4-3-5-12(10-11)22-15(24)8-9-21-16-13-6-1-2-7-14(13)27(25,26)23-16/h1-7,10H,8-9H2,(H,21,23)(H,22,24)
InChIKeyRLSLYULOBPCSOO-UHFFFAOYSA-N
MW397.38 g/mol
LogP2.77
Rot. Bonds4

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

3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(trifluoromethyl)phenyl]propanamide (PubChem CID 135887020) has the molecular formula C17H14F3N3O3S and a molecular weight of 397.38 g/mol. Its IUPAC name is 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(trifluoromethyl)phenyl]propanamide
PubChem CID135887020
Molecular FormulaC17H14F3N3O3S
Molecular Weight397.38 g/mol
Exact Mass397.07
IUPAC Name3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(trifluoromethyl)phenyl]propanamide
SMILESO=C(CC/N=C1\NS(=O)(=O)c2ccccc21)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H14F3N3O3S/c18-17(19,20)11-4-3-5-12(10-11)22-15(24)8-9-21-16-13-6-1-2-7-14(13)27(25,26)23-16/h1-7,10H,8-9H2,(H,21,23)(H,22,24)
InChIKeyRLSLYULOBPCSOO-UHFFFAOYSA-N
XLogP2.77
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 52.77
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
3,3,3-trifluoro-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]propanamide
CID 52946270
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(3-fluoro-4-methylphenyl)propanamide
CID 135512180
N-[3-(trifluoromethyl)phenyl]-1,2-benzothiazol-3-amine 1,1-dioxide
CID 716638
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 9268069
N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]acetamide
CID 52941375
N-(4-chloro-2-fluorophenyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135401588
N-(2,3-dimethylphenyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide
CID 135460659
N-[2-(azepan-1-yl)phenyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide
CID 135889673
N-(4-chlorophenyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide
CID 135460681
4-[3-[(1,1-Dioxo-1,2-benzothiazol-3-ylidene)amino]propanoylamino]benzamide
CID 135878461

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(trifluoromethyl)phenyl]propanamide (CID 135887020) is 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(trifluoromethyl)phenyl]propanamide is O=C(CC/N=C1\NS(=O)(=O)c2ccccc21)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is RLSLYULOBPCSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O3S/c18-17(19,20)11-4-3-5-12(10-11)22-15(24)8-9-21-16-13-6-1-2-7-14(13)27(25,26)23-16/h1-7,10H,8-9H2,(H,21,23)(H,22,24).
What are the key properties of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(trifluoromethyl)phenyl]propanamide?
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 397.38 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 135887020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).