[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate

C13H12ClF2NO5S — CID 3974385

IUPAC[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
SMILESO=C(COC(=O)c1cc(F)c(F)cc1Cl)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H12ClF2NO5S/c14-9-4-11(16)10(15)3-8(9)13(19)22-5-12(18)17-7-1-2-23(20,21)6-7/h3-4,7H,1-2,5-6H2,(H,17,18)
InChIKeyOKLTZCWUIASYFI-UHFFFAOYSA-N
MW367.76 g/mol
LogP1.08
Rot. Bonds4

About [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate (PubChem CID 3974385) has the molecular formula C13H12ClF2NO5S and a molecular weight of 367.76 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
PubChem CID3974385
Molecular FormulaC13H12ClF2NO5S
Molecular Weight367.76 g/mol
Exact Mass367.01
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
SMILESO=C(COC(=O)c1cc(F)c(F)cc1Cl)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H12ClF2NO5S/c14-9-4-11(16)10(15)3-8(9)13(19)22-5-12(18)17-7-1-2-23(20,21)6-7/h3-4,7H,1-2,5-6H2,(H,17,18)
InChIKeyOKLTZCWUIASYFI-UHFFFAOYSA-N
XLogP1.08
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.76
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate 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

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,5-difluorobenzoate
CID 3983722
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate
CID 6599296
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 41144202
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 8752923
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8535906
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-bromobenzoate
CID 6601193
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 24979806
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 3992284
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 2565802
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate
CID 8650584
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[(4-chlorophenyl)methoxy]benzoate
CID 2646855
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,4,6-trimethylbenzoate
CID 7927709

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate (CID 3974385) is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate is O=C(COC(=O)c1cc(F)c(F)cc1Cl)NC1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
The InChIKey is OKLTZCWUIASYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF2NO5S/c14-9-4-11(16)10(15)3-8(9)13(19)22-5-12(18)17-7-1-2-23(20,21)6-7/h3-4,7H,1-2,5-6H2,(H,17,18).
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate has a molecular weight of 367.76 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate is sourced from PubChem (CID 3974385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).