2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]acetamide

C16H22N2O3S — CID 8867086

IUPAC2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]acetamide
SMILESCc1cc(C)c(/C=N\NC(=O)C[C@H]2CCS(=O)(=O)C2)c(C)c1
InChIInChI=1S/C16H22N2O3S/c1-11-6-12(2)15(13(3)7-11)9-17-18-16(19)8-14-4-5-22(20,21)10-14/h6-7,9,14H,4-5,8,10H2,1-3H3,(H,18,19)/b17-9-/t14-/m1/s1
InChIKeyPHOLRXXBCNXEAK-KDVQLTRESA-N
MW322.43 g/mol
LogP1.89
Rot. Bonds4

About 2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]acetamide

2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]acetamide (PubChem CID 8867086) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is 2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]acetamide
PubChem CID8867086
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Name2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]acetamide
SMILESCc1cc(C)c(/C=N\NC(=O)C[C@H]2CCS(=O)(=O)C2)c(C)c1
InChIInChI=1S/C16H22N2O3S/c1-11-6-12(2)15(13(3)7-11)9-17-18-16(19)8-14-4-5-22(20,21)10-14/h6-7,9,14H,4-5,8,10H2,1-3H3,(H,18,19)/b17-9-/t14-/m1/s1
InChIKeyPHOLRXXBCNXEAK-KDVQLTRESA-N
XLogP1.89
TPSA75.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 51.89
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'}

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Related Compounds

N-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 8868683
N-[(Z)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 8867893
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]acetamide
CID 135776758
N-(3,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 16590105
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 8865692
N-[(Z)-(5-bromo-2-fluorophenyl)methylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 8868499
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-(2-methoxyphenyl)methylideneamino]acetamide
CID 8866772
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide
CID 8865429
N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 8865973
N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 135776796
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 8866124
N-(3,4-dimethylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7115987

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]acetamide (CID 8867086) is 2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]acetamide is Cc1cc(C)c(/C=N\NC(=O)C[C@H]2CCS(=O)(=O)C2)c(C)c1.
What is the InChIKey of 2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]acetamide?
The InChIKey is PHOLRXXBCNXEAK-KDVQLTRESA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-11-6-12(2)15(13(3)7-11)9-17-18-16(19)8-14-4-5-22(20,21)10-14/h6-7,9,14H,4-5,8,10H2,1-3H3,(H,18,19)/b17-9-/t14-/m1/s1.
What are the key properties of 2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]acetamide?
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]acetamide has a molecular weight of 322.43 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]acetamide is sourced from PubChem (CID 8867086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).