(3R)-N-[(E)-[1-(2-hydroxyphenyl)-3-phenylpropylidene]amino]-1,1-dioxothiolane-3-carboxamide

C20H22N2O4S — CID 135817879

IUPAC(3R)-N-[(E)-[1-(2-hydroxyphenyl)-3-phenylpropylidene]amino]-1,1-dioxothiolane-3-carboxamide
SMILESO=C(N/N=C(\CCc1ccccc1)c1ccccc1O)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H22N2O4S/c23-19-9-5-4-8-17(19)18(11-10-15-6-2-1-3-7-15)21-22-20(24)16-12-13-27(25,26)14-16/h1-9,16,23H,10-14H2,(H,22,24)/b21-18+/t16-/m0/s1
InChIKeyQBPRDQZIFMSZPV-QMWCZEAPSA-N
MW386.47 g/mol
LogP2.28
Rot. Bonds6

About (3R)-N-[(E)-[1-(2-hydroxyphenyl)-3-phenylpropylidene]amino]-1,1-dioxothiolane-3-carboxamide

(3R)-N-[(E)-[1-(2-hydroxyphenyl)-3-phenylpropylidene]amino]-1,1-dioxothiolane-3-carboxamide (PubChem CID 135817879) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is (3R)-N-[(E)-[1-(2-hydroxyphenyl)-3-phenylpropylidene]amino]-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(E)-[1-(2-hydroxyphenyl)-3-phenylpropylidene]amino]-1,1-dioxothiolane-3-carboxamide
PubChem CID135817879
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name(3R)-N-[(E)-[1-(2-hydroxyphenyl)-3-phenylpropylidene]amino]-1,1-dioxothiolane-3-carboxamide
SMILESO=C(N/N=C(\CCc1ccccc1)c1ccccc1O)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H22N2O4S/c23-19-9-5-4-8-17(19)18(11-10-15-6-2-1-3-7-15)21-22-20(24)16-12-13-27(25,26)14-16/h1-9,16,23H,10-14H2,(H,22,24)/b21-18+/t16-/m0/s1
InChIKeyQBPRDQZIFMSZPV-QMWCZEAPSA-N
XLogP2.28
TPSA95.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.28
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
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(E)-[1-(2-hydroxyphenyl)-3-phenylpropylidene]amino]acetamide
CID 135776803
N-(benzhydrylideneamino)-1,1-dioxothiolane-3-carboxamide
CID 134044533
(3R)-N-[(E)-1-(5-bromo-2-hydroxyphenyl)ethylideneamino]-1,1-dioxothiolane-3-carboxamide
CID 135817840
(3R)-N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-1,1-dioxothiolane-3-carboxamide
CID 135817842
(3S)-N'-(2-benzylbenzoyl)-1,1-dioxothiolane-3-carbohydrazide
CID 41282814
(2R)-2-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]-3-phenylpropanoic acid
CID 93306016
N-(2,2-diphenylethyl)-1,1-dioxothiolane-3-carboxamide
CID 134012964
(3R)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-1,1-dioxothiolane-3-carboxamide
CID 135817766
1-(1,1-dioxothiolan-3-yl)-4-phenylbutan-2-one
CID 105080030
2-[(E)-N-hydroxy-C-(2-phenylethyl)carbonimidoyl]phenol;hydrate
CID 137291939
N-[(E)-[1-(2-hydroxyphenyl)-3-phenylpropylidene]amino]-2-methylfuran-3-carboxamide
CID 135576103

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(E)-[1-(2-hydroxyphenyl)-3-phenylpropylidene]amino]-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of (3R)-N-[(E)-[1-(2-hydroxyphenyl)-3-phenylpropylidene]amino]-1,1-dioxothiolane-3-carboxamide (CID 135817879) is (3R)-N-[(E)-[1-(2-hydroxyphenyl)-3-phenylpropylidene]amino]-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for (3R)-N-[(E)-[1-(2-hydroxyphenyl)-3-phenylpropylidene]amino]-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for (3R)-N-[(E)-[1-(2-hydroxyphenyl)-3-phenylpropylidene]amino]-1,1-dioxothiolane-3-carboxamide is O=C(N/N=C(\CCc1ccccc1)c1ccccc1O)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3R)-N-[(E)-[1-(2-hydroxyphenyl)-3-phenylpropylidene]amino]-1,1-dioxothiolane-3-carboxamide?
The InChIKey is QBPRDQZIFMSZPV-QMWCZEAPSA-N. The full InChI is InChI=1S/C20H22N2O4S/c23-19-9-5-4-8-17(19)18(11-10-15-6-2-1-3-7-15)21-22-20(24)16-12-13-27(25,26)14-16/h1-9,16,23H,10-14H2,(H,22,24)/b21-18+/t16-/m0/s1.
What are the key properties of (3R)-N-[(E)-[1-(2-hydroxyphenyl)-3-phenylpropylidene]amino]-1,1-dioxothiolane-3-carboxamide?
(3R)-N-[(E)-[1-(2-hydroxyphenyl)-3-phenylpropylidene]amino]-1,1-dioxothiolane-3-carboxamide has a molecular weight of 386.47 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(E)-[1-(2-hydroxyphenyl)-3-phenylpropylidene]amino]-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 135817879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).