(3R)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-1,1-dioxothiolane-3-carboxamide

C13H16N2O4S — CID 135817766

IUPAC(3R)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-1,1-dioxothiolane-3-carboxamide
SMILESC/C(=N\NC(=O)[C@H]1CCS(=O)(=O)C1)c1ccc(O)cc1
InChIInChI=1S/C13H16N2O4S/c1-9(10-2-4-12(16)5-3-10)14-15-13(17)11-6-7-20(18,19)8-11/h2-5,11,16H,6-8H2,1H3,(H,15,17)/b14-9+/t11-/m0/s1
InChIKeyDUJWVZHIRBJOSF-LUHPIMIVSA-N
MW296.35 g/mol
LogP0.67
Rot. Bonds3

About (3R)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-1,1-dioxothiolane-3-carboxamide

(3R)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-1,1-dioxothiolane-3-carboxamide (PubChem CID 135817766) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is (3R)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-1,1-dioxothiolane-3-carboxamide
PubChem CID135817766
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name(3R)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-1,1-dioxothiolane-3-carboxamide
SMILESC/C(=N\NC(=O)[C@H]1CCS(=O)(=O)C1)c1ccc(O)cc1
InChIInChI=1S/C13H16N2O4S/c1-9(10-2-4-12(16)5-3-10)14-15-13(17)11-6-7-20(18,19)8-11/h2-5,11,16H,6-8H2,1H3,(H,15,17)/b14-9+/t11-/m0/s1
InChIKeyDUJWVZHIRBJOSF-LUHPIMIVSA-N
XLogP0.67
TPSA95.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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

N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]cyclopropanecarboxamide
CID 136690060
(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
(3R)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1,1-dioxothiolane-3-carboxamide
CID 135817764
N-(benzhydrylideneamino)-1,1-dioxothiolane-3-carboxamide
CID 134044533
(3R)-N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-1,1-dioxothiolane-3-carboxamide
CID 135817844
N-[(Z)-1-(4-fluorophenyl)ethylideneamino]cyclopropanecarboxamide
CID 6078923
N-[(Z)-1-phenylethylideneamino]cyclopropanecarboxamide
CID 5420065
N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]cyclopropanecarboxamide
CID 6019410
cis-(1R,2S)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 135907421
N-[(E)-1-(4-chlorophenyl)ethylideneamino]cyclopentanecarboxamide
CID 25237608
N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 8867511

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of (3R)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-1,1-dioxothiolane-3-carboxamide (CID 135817766) is (3R)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for (3R)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for (3R)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-1,1-dioxothiolane-3-carboxamide is C/C(=N\NC(=O)[C@H]1CCS(=O)(=O)C1)c1ccc(O)cc1.
What is the InChIKey of (3R)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-1,1-dioxothiolane-3-carboxamide?
The InChIKey is DUJWVZHIRBJOSF-LUHPIMIVSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-9(10-2-4-12(16)5-3-10)14-15-13(17)11-6-7-20(18,19)8-11/h2-5,11,16H,6-8H2,1H3,(H,15,17)/b14-9+/t11-/m0/s1.
What are the key properties of (3R)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-1,1-dioxothiolane-3-carboxamide?
(3R)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-1,1-dioxothiolane-3-carboxamide has a molecular weight of 296.35 g/mol, XLogP of 0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 135817766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).