2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-1-(2-methoxy-5-methylphenyl)ethylideneamino]acetamide

C16H22N2O4S — CID 8869317

IUPAC2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-1-(2-methoxy-5-methylphenyl)ethylideneamino]acetamide
SMILESCOc1ccc(C)cc1/C(C)=N\NC(=O)C[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H22N2O4S/c1-11-4-5-15(22-3)14(8-11)12(2)17-18-16(19)9-13-6-7-23(20,21)10-13/h4-5,8,13H,6-7,9-10H2,1-3H3,(H,18,19)/b17-12-/t13-/m0/s1
InChIKeyKISMZRNHMHIQHL-IGWPVBGESA-N
MW338.43 g/mol
LogP1.67
Rot. Bonds5

About 2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-1-(2-methoxy-5-methylphenyl)ethylideneamino]acetamide

2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-1-(2-methoxy-5-methylphenyl)ethylideneamino]acetamide (PubChem CID 8869317) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is 2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-1-(2-methoxy-5-methylphenyl)ethylideneamino]acetamide.

Molecular Properties

Compound Name2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-1-(2-methoxy-5-methylphenyl)ethylideneamino]acetamide
PubChem CID8869317
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Name2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-1-(2-methoxy-5-methylphenyl)ethylideneamino]acetamide
SMILESCOc1ccc(C)cc1/C(C)=N\NC(=O)C[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H22N2O4S/c1-11-4-5-15(22-3)14(8-11)12(2)17-18-16(19)9-13-6-7-23(20,21)10-13/h4-5,8,13H,6-7,9-10H2,1-3H3,(H,18,19)/b17-12-/t13-/m0/s1
InChIKeyKISMZRNHMHIQHL-IGWPVBGESA-N
XLogP1.67
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]acetamide
CID 135776784
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-1-phenylethylideneamino]acetamide
CID 8865960
N-[(Z)-1-(2,4-dichloro-5-fluorophenyl)ethylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 8868131
N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 8867511
2-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-2,5-dimethylphenyl)ethanone
CID 105127199
N'-[2-(2,5-dimethylphenoxy)acetyl]-2-(1,1-dioxothiolan-3-yl)acetohydrazide
CID 55395780
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-(2-methoxyphenyl)methylideneamino]acetamide
CID 8866772
N-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 8867249
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-1-(4-phenylmethoxyphenyl)ethylideneamino]acetamide
CID 8867807
N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 135776796
2-(1,1-dioxothiolan-3-yl)-1-(2-methoxy-5-methylphenyl)ethanol
CID 105094959
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]acetamide
CID 8867086

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-1-(2-methoxy-5-methylphenyl)ethylideneamino]acetamide?
The IUPAC name of 2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-1-(2-methoxy-5-methylphenyl)ethylideneamino]acetamide (CID 8869317) is 2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-1-(2-methoxy-5-methylphenyl)ethylideneamino]acetamide.
What is the SMILES notation for 2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-1-(2-methoxy-5-methylphenyl)ethylideneamino]acetamide?
The canonical SMILES for 2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-1-(2-methoxy-5-methylphenyl)ethylideneamino]acetamide is COc1ccc(C)cc1/C(C)=N\NC(=O)C[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-1-(2-methoxy-5-methylphenyl)ethylideneamino]acetamide?
The InChIKey is KISMZRNHMHIQHL-IGWPVBGESA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-11-4-5-15(22-3)14(8-11)12(2)17-18-16(19)9-13-6-7-23(20,21)10-13/h4-5,8,13H,6-7,9-10H2,1-3H3,(H,18,19)/b17-12-/t13-/m0/s1.
What are the key properties of 2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-1-(2-methoxy-5-methylphenyl)ethylideneamino]acetamide?
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-1-(2-methoxy-5-methylphenyl)ethylideneamino]acetamide has a molecular weight of 338.43 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-1-(2-methoxy-5-methylphenyl)ethylideneamino]acetamide is sourced from PubChem (CID 8869317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).