[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate

C20H18F3N3O5S — CID 135886809

IUPAC[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate
SMILESCC(OC(=O)CCC/N=C1\NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C20H18F3N3O5S/c1-11(20(28)25-14-9-8-13(21)17(22)18(14)23)31-16(27)7-4-10-24-19-12-5-2-3-6-15(12)32(29,30)26-19/h2-3,5-6,8-9,11H,4,7,10H2,1H3,(H,24,26)(H,25,28)
InChIKeyDPCHHJLXTPOTCB-UHFFFAOYSA-N
MW469.44 g/mol
LogP2.49
Rot. Bonds7

About [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate

[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate (PubChem CID 135886809) has the molecular formula C20H18F3N3O5S and a molecular weight of 469.44 g/mol. Its IUPAC name is [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate.

Molecular Properties

Compound Name[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate
PubChem CID135886809
Molecular FormulaC20H18F3N3O5S
Molecular Weight469.44 g/mol
Exact Mass469.09
IUPAC Name[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate
SMILESCC(OC(=O)CCC/N=C1\NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C20H18F3N3O5S/c1-11(20(28)25-14-9-8-13(21)17(22)18(14)23)31-16(27)7-4-10-24-19-12-5-2-3-6-15(12)32(29,30)26-19/h2-3,5-6,8-9,11H,4,7,10H2,1H3,(H,24,26)(H,25,28)
InChIKeyDPCHHJLXTPOTCB-UHFFFAOYSA-N
XLogP2.49
TPSA113.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.44
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate 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 [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate?
The IUPAC name of [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate (CID 135886809) is [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate.
What is the SMILES notation for [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate?
The canonical SMILES for [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate is CC(OC(=O)CCC/N=C1\NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate?
The InChIKey is DPCHHJLXTPOTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O5S/c1-11(20(28)25-14-9-8-13(21)17(22)18(14)23)31-16(27)7-4-10-24-19-12-5-2-3-6-15(12)32(29,30)26-19/h2-3,5-6,8-9,11H,4,7,10H2,1H3,(H,24,26)(H,25,28).
What are the key properties of [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate?
[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate has a molecular weight of 469.44 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate is sourced from PubChem (CID 135886809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).