2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide

C16H20N2O3S — CID 8866343

IUPAC2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide
SMILESCC(/C=N\NC(=O)C[C@H]1CCS(=O)(=O)C1)=C\c1ccccc1
InChIInChI=1S/C16H20N2O3S/c1-13(9-14-5-3-2-4-6-14)11-17-18-16(19)10-15-7-8-22(20,21)12-15/h2-6,9,11,15H,7-8,10,12H2,1H3,(H,18,19)/b13-9+,17-11-/t15-/m1/s1
InChIKeyPSMLERBCMTUJAG-DHFXTSTCSA-N
MW320.41 g/mol
LogP2.02
Rot. Bonds5

About 2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide

2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide (PubChem CID 8866343) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is 2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide.

Molecular Properties

Compound Name2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide
PubChem CID8866343
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide
SMILESCC(/C=N\NC(=O)C[C@H]1CCS(=O)(=O)C1)=C\c1ccccc1
InChIInChI=1S/C16H20N2O3S/c1-13(9-14-5-3-2-4-6-14)11-17-18-16(19)10-15-7-8-22(20,21)12-15/h2-6,9,11,15H,7-8,10,12H2,1H3,(H,18,19)/b13-9+,17-11-/t15-/m1/s1
InChIKeyPSMLERBCMTUJAG-DHFXTSTCSA-N
XLogP2.02
TPSA75.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.02
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-[(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)-1-phenylethylideneamino]acetamide
CID 8865960
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 8866837
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide
CID 8865429
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-(2-methoxyphenyl)methylideneamino]acetamide
CID 8866772
(E)-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-phenylprop-2-enehydrazide
CID 8938629
2-anilino-N-[[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide
CID 129431732
N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide
CID 6048763
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 8865692
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 8866124
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]acetamide
CID 8867086
N-[(Z)-[3-(4-chlorophenoxy)phenyl]methylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 8865376

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide?
The IUPAC name of 2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide (CID 8866343) is 2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide.
What is the SMILES notation for 2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide?
The canonical SMILES for 2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide is CC(/C=N\NC(=O)C[C@H]1CCS(=O)(=O)C1)=C\c1ccccc1.
What is the InChIKey of 2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide?
The InChIKey is PSMLERBCMTUJAG-DHFXTSTCSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-13(9-14-5-3-2-4-6-14)11-17-18-16(19)10-15-7-8-22(20,21)12-15/h2-6,9,11,15H,7-8,10,12H2,1H3,(H,18,19)/b13-9+,17-11-/t15-/m1/s1.
What are the key properties of 2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide?
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide has a molecular weight of 320.41 g/mol, XLogP of 2.02, 5 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)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide is sourced from PubChem (CID 8866343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).