2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]acetamide

C21H24N2O5S — CID 8867304

IUPAC2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(/C=N\NC(=O)C[C@@H]2CCS(=O)(=O)C2)cc1OCc1ccccc1
InChIInChI=1S/C21H24N2O5S/c1-27-19-8-7-17(11-20(19)28-14-16-5-3-2-4-6-16)13-22-23-21(24)12-18-9-10-29(25,26)15-18/h2-8,11,13,18H,9-10,12,14-15H2,1H3,(H,23,24)/b22-13-/t18-/m0/s1
InChIKeySLEXXUUOPJYDGW-FPJJECCMSA-N
MW416.50 g/mol
LogP2.55
Rot. Bonds8

About 2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]acetamide

2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]acetamide (PubChem CID 8867304) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is 2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]acetamide
PubChem CID8867304
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(/C=N\NC(=O)C[C@@H]2CCS(=O)(=O)C2)cc1OCc1ccccc1
InChIInChI=1S/C21H24N2O5S/c1-27-19-8-7-17(11-20(19)28-14-16-5-3-2-4-6-16)13-22-23-21(24)12-18-9-10-29(25,26)15-18/h2-8,11,13,18H,9-10,12,14-15H2,1H3,(H,23,24)/b22-13-/t18-/m0/s1
InChIKeySLEXXUUOPJYDGW-FPJJECCMSA-N
XLogP2.55
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(3S)-1,1-dioxothiolan-3-yl]-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 8866837
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-(2-methoxyphenyl)methylideneamino]acetamide
CID 8866772
N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 135776796
N'-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]oxamide
CID 6910290
N-[2-[2-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-methylbenzamide
CID 3438139
ethyl N-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]carbamate
CID 6902975
3,4,5-trimethoxy-N-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]benzamide
CID 42991313
2-(4-benzylpiperazin-1-yl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 3846849
N-[(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]furan-2-carboxamide
CID 1389238
N-[(Z)-[3,4-bis(phenylmethoxy)phenyl]methylideneamino]acetamide
CID 6117131
[[3,4-bis(phenylmethoxy)phenyl]methylideneamino]urea
CID 1267665
N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylacetamide
CID 3561561

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]acetamide (CID 8867304) is 2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]acetamide is COc1ccc(/C=N\NC(=O)C[C@@H]2CCS(=O)(=O)C2)cc1OCc1ccccc1.
What is the InChIKey of 2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]acetamide?
The InChIKey is SLEXXUUOPJYDGW-FPJJECCMSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-27-19-8-7-17(11-20(19)28-14-16-5-3-2-4-6-16)13-22-23-21(24)12-18-9-10-29(25,26)15-18/h2-8,11,13,18H,9-10,12,14-15H2,1H3,(H,23,24)/b22-13-/t18-/m0/s1.
What are the key properties of 2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]acetamide?
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]acetamide has a molecular weight of 416.50 g/mol, XLogP of 2.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 8867304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).