2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(E)-[1-(2-hydroxyphenyl)-3-phenylpropylidene]amino]acetamide

C21H24N2O4S — CID 135776803

IUPAC2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(E)-[1-(2-hydroxyphenyl)-3-phenylpropylidene]amino]acetamide
SMILESO=C(C[C@H]1CCS(=O)(=O)C1)N/N=C(\CCc1ccccc1)c1ccccc1O
InChIInChI=1S/C21H24N2O4S/c24-20-9-5-4-8-18(20)19(11-10-16-6-2-1-3-7-16)22-23-21(25)14-17-12-13-28(26,27)15-17/h1-9,17,24H,10-15H2,(H,23,25)/b22-19+/t17-/m1/s1
InChIKeyQQVFBAWJHRBOSL-QGSQVHNNSA-N
MW400.50 g/mol
LogP2.67
Rot. Bonds7

About 2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(E)-[1-(2-hydroxyphenyl)-3-phenylpropylidene]amino]acetamide

2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(E)-[1-(2-hydroxyphenyl)-3-phenylpropylidene]amino]acetamide (PubChem CID 135776803) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is 2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(E)-[1-(2-hydroxyphenyl)-3-phenylpropylidene]amino]acetamide.

Molecular Properties

Compound Name2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(E)-[1-(2-hydroxyphenyl)-3-phenylpropylidene]amino]acetamide
PubChem CID135776803
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(E)-[1-(2-hydroxyphenyl)-3-phenylpropylidene]amino]acetamide
SMILESO=C(C[C@H]1CCS(=O)(=O)C1)N/N=C(\CCc1ccccc1)c1ccccc1O
InChIInChI=1S/C21H24N2O4S/c24-20-9-5-4-8-18(20)19(11-10-16-6-2-1-3-7-16)22-23-21(25)14-17-12-13-28(26,27)15-17/h1-9,17,24H,10-15H2,(H,23,25)/b22-19+/t17-/m1/s1
InChIKeyQQVFBAWJHRBOSL-QGSQVHNNSA-N
XLogP2.67
TPSA95.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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-hydroxyphenyl)-3-phenylpropylidene]amino]acetamide
CID 135776802
(3R)-N-[(E)-[1-(2-hydroxyphenyl)-3-phenylpropylidene]amino]-1,1-dioxothiolane-3-carboxamide
CID 135817879
1-(1,1-dioxothiolan-3-yl)-4-phenylbutan-2-one
CID 105080030
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-1-phenylethylideneamino]acetamide
CID 8865960
2-hydroxy-N-[(E)-[1-(2-hydroxyphenyl)-3-phenylpropylidene]amino]benzamide
CID 135730522
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-1-(4-phenylmethoxyphenyl)ethylideneamino]acetamide
CID 8867807
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
N-(2-benzylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 17408989
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide
CID 8866343
(E)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-methyl-5-phenylpent-2-enamide
CID 95287712
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 8866837

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(E)-[1-(2-hydroxyphenyl)-3-phenylpropylidene]amino]acetamide?
The IUPAC name of 2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(E)-[1-(2-hydroxyphenyl)-3-phenylpropylidene]amino]acetamide (CID 135776803) is 2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(E)-[1-(2-hydroxyphenyl)-3-phenylpropylidene]amino]acetamide.
What is the SMILES notation for 2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(E)-[1-(2-hydroxyphenyl)-3-phenylpropylidene]amino]acetamide?
The canonical SMILES for 2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(E)-[1-(2-hydroxyphenyl)-3-phenylpropylidene]amino]acetamide is O=C(C[C@H]1CCS(=O)(=O)C1)N/N=C(\CCc1ccccc1)c1ccccc1O.
What is the InChIKey of 2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(E)-[1-(2-hydroxyphenyl)-3-phenylpropylidene]amino]acetamide?
The InChIKey is QQVFBAWJHRBOSL-QGSQVHNNSA-N. The full InChI is InChI=1S/C21H24N2O4S/c24-20-9-5-4-8-18(20)19(11-10-16-6-2-1-3-7-16)22-23-21(25)14-17-12-13-28(26,27)15-17/h1-9,17,24H,10-15H2,(H,23,25)/b22-19+/t17-/m1/s1.
What are the key properties of 2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(E)-[1-(2-hydroxyphenyl)-3-phenylpropylidene]amino]acetamide?
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(E)-[1-(2-hydroxyphenyl)-3-phenylpropylidene]amino]acetamide has a molecular weight of 400.50 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(E)-[1-(2-hydroxyphenyl)-3-phenylpropylidene]amino]acetamide is sourced from PubChem (CID 135776803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).