N-[(Z)-(5-bromo-2-fluorophenyl)methylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide

C13H14BrFN2O3S — CID 8868499

IUPACN-[(Z)-(5-bromo-2-fluorophenyl)methylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESO=C(C[C@H]1CCS(=O)(=O)C1)N/N=C\c1cc(Br)ccc1F
InChIInChI=1S/C13H14BrFN2O3S/c14-11-1-2-12(15)10(6-11)7-16-17-13(18)5-9-3-4-21(19,20)8-9/h1-2,6-7,9H,3-5,8H2,(H,17,18)/b16-7-/t9-/m1/s1
InChIKeyQBPCQJMGCYBPRG-UIKYOSCFSA-N
MW377.24 g/mol
LogP1.86
Rot. Bonds4

About N-[(Z)-(5-bromo-2-fluorophenyl)methylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide

N-[(Z)-(5-bromo-2-fluorophenyl)methylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 8868499) has the molecular formula C13H14BrFN2O3S and a molecular weight of 377.24 g/mol. Its IUPAC name is N-[(Z)-(5-bromo-2-fluorophenyl)methylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(Z)-(5-bromo-2-fluorophenyl)methylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID8868499
Molecular FormulaC13H14BrFN2O3S
Molecular Weight377.24 g/mol
Exact Mass375.99
IUPAC NameN-[(Z)-(5-bromo-2-fluorophenyl)methylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESO=C(C[C@H]1CCS(=O)(=O)C1)N/N=C\c1cc(Br)ccc1F
InChIInChI=1S/C13H14BrFN2O3S/c14-11-1-2-12(15)10(6-11)7-16-17-13(18)5-9-3-4-21(19,20)8-9/h1-2,6-7,9H,3-5,8H2,(H,17,18)/b16-7-/t9-/m1/s1
InChIKeyQBPCQJMGCYBPRG-UIKYOSCFSA-N
XLogP1.86
TPSA75.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.24
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(Z)-(5-bromo-2-fluorophenyl)methylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]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

2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 8866124
N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 8865973
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 8865692
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-(2-methoxyphenyl)methylideneamino]acetamide
CID 8866772
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]acetamide
CID 8867086
N-(5-bromo-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 43806574
N-[(Z)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 8867893
N-(2,4-difluorophenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 9209582
N-[(Z)-[3-(4-chlorophenoxy)phenyl]methylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 8865376
3-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-fluorobenzoic acid
CID 60749898
N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-(1,1-dioxothiolan-3-yl)acetamide
CID 84858367
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide
CID 8865429

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(5-bromo-2-fluorophenyl)methylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of N-[(Z)-(5-bromo-2-fluorophenyl)methylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide (CID 8868499) is N-[(Z)-(5-bromo-2-fluorophenyl)methylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for N-[(Z)-(5-bromo-2-fluorophenyl)methylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for N-[(Z)-(5-bromo-2-fluorophenyl)methylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide is O=C(C[C@H]1CCS(=O)(=O)C1)N/N=C\c1cc(Br)ccc1F.
What is the InChIKey of N-[(Z)-(5-bromo-2-fluorophenyl)methylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is QBPCQJMGCYBPRG-UIKYOSCFSA-N. The full InChI is InChI=1S/C13H14BrFN2O3S/c14-11-1-2-12(15)10(6-11)7-16-17-13(18)5-9-3-4-21(19,20)8-9/h1-2,6-7,9H,3-5,8H2,(H,17,18)/b16-7-/t9-/m1/s1.
What are the key properties of N-[(Z)-(5-bromo-2-fluorophenyl)methylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
N-[(Z)-(5-bromo-2-fluorophenyl)methylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 377.24 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(5-bromo-2-fluorophenyl)methylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 8868499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).