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

C21H24N2O4S — CID 8867807

IUPAC2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-1-(4-phenylmethoxyphenyl)ethylideneamino]acetamide
SMILESC/C(=N/NC(=O)C[C@@H]1CCS(=O)(=O)C1)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C21H24N2O4S/c1-16(22-23-21(24)13-18-11-12-28(25,26)15-18)19-7-9-20(10-8-19)27-14-17-5-3-2-4-6-17/h2-10,18H,11-15H2,1H3,(H,23,24)/b22-16-/t18-/m0/s1
InChIKeyDDZOMHNLAOTCMR-PSRBBBRCSA-N
MW400.50 g/mol
LogP2.93
Rot. Bonds7

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

2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-1-(4-phenylmethoxyphenyl)ethylideneamino]acetamide (PubChem CID 8867807) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is 2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-1-(4-phenylmethoxyphenyl)ethylideneamino]acetamide.

Molecular Properties

Compound Name2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-1-(4-phenylmethoxyphenyl)ethylideneamino]acetamide
PubChem CID8867807
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-1-(4-phenylmethoxyphenyl)ethylideneamino]acetamide
SMILESC/C(=N/NC(=O)C[C@@H]1CCS(=O)(=O)C1)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C21H24N2O4S/c1-16(22-23-21(24)13-18-11-12-28(25,26)15-18)19-7-9-20(10-8-19)27-14-17-5-3-2-4-6-17/h2-10,18H,11-15H2,1H3,(H,23,24)/b22-16-/t18-/m0/s1
InChIKeyDDZOMHNLAOTCMR-PSRBBBRCSA-N
XLogP2.93
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.93
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-[(Z)-1-phenylethylideneamino]acetamide
CID 8865960
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 8866837
N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 8867511
2-(1,1-dioxothiolan-3-yl)-N-[[4-(phenoxymethyl)phenyl]methyl]acetamide
CID 55688953
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]acetamide
CID 135776784
N-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 8867249
2-(2-methoxyphenoxy)-N-[(Z)-1-(4-phenylmethoxyphenyl)ethylideneamino]acetamide
CID 9315812
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 8867304
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(E)-[1-(2-hydroxyphenyl)-3-phenylpropylidene]amino]acetamide
CID 135776803
N-[1-(4-bromophenyl)ethylideneamino]-4-phenylmethoxybenzamide
CID 4933030
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide
CID 8866343
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-phenylmethoxyphenoxy)acetamide
CID 6601801

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-1-(4-phenylmethoxyphenyl)ethylideneamino]acetamide?
The IUPAC name of 2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-1-(4-phenylmethoxyphenyl)ethylideneamino]acetamide (CID 8867807) is 2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-1-(4-phenylmethoxyphenyl)ethylideneamino]acetamide.
What is the SMILES notation for 2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-1-(4-phenylmethoxyphenyl)ethylideneamino]acetamide?
The canonical SMILES for 2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-1-(4-phenylmethoxyphenyl)ethylideneamino]acetamide is C/C(=N/NC(=O)C[C@@H]1CCS(=O)(=O)C1)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-1-(4-phenylmethoxyphenyl)ethylideneamino]acetamide?
The InChIKey is DDZOMHNLAOTCMR-PSRBBBRCSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-16(22-23-21(24)13-18-11-12-28(25,26)15-18)19-7-9-20(10-8-19)27-14-17-5-3-2-4-6-17/h2-10,18H,11-15H2,1H3,(H,23,24)/b22-16-/t18-/m0/s1.
What are the key properties of 2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-1-(4-phenylmethoxyphenyl)ethylideneamino]acetamide?
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-1-(4-phenylmethoxyphenyl)ethylideneamino]acetamide has a molecular weight of 400.50 g/mol, XLogP of 2.93, 7 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-(4-phenylmethoxyphenyl)ethylideneamino]acetamide is sourced from PubChem (CID 8867807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).