(3R)-N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-1,1-dioxothiolane-3-carboxamide

C13H14Cl2N2O4S — CID 135817844

IUPAC(3R)-N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-1,1-dioxothiolane-3-carboxamide
SMILESC/C(=N\NC(=O)[C@H]1CCS(=O)(=O)C1)c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C13H14Cl2N2O4S/c1-7(10-4-9(14)5-11(15)12(10)18)16-17-13(19)8-2-3-22(20,21)6-8/h4-5,8,18H,2-3,6H2,1H3,(H,17,19)/b16-7+/t8-/m0/s1
InChIKeyCHWPKZNCQXUEHL-LBBJYAOWSA-N
MW365.24 g/mol
LogP1.97
Rot. Bonds3

About (3R)-N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-1,1-dioxothiolane-3-carboxamide

(3R)-N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-1,1-dioxothiolane-3-carboxamide (PubChem CID 135817844) has the molecular formula C13H14Cl2N2O4S and a molecular weight of 365.24 g/mol. Its IUPAC name is (3R)-N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-1,1-dioxothiolane-3-carboxamide
PubChem CID135817844
Molecular FormulaC13H14Cl2N2O4S
Molecular Weight365.24 g/mol
Exact Mass364.01
IUPAC Name(3R)-N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-1,1-dioxothiolane-3-carboxamide
SMILESC/C(=N\NC(=O)[C@H]1CCS(=O)(=O)C1)c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C13H14Cl2N2O4S/c1-7(10-4-9(14)5-11(15)12(10)18)16-17-13(19)8-2-3-22(20,21)6-8/h4-5,8,18H,2-3,6H2,1H3,(H,17,19)/b16-7+/t8-/m0/s1
InChIKeyCHWPKZNCQXUEHL-LBBJYAOWSA-N
XLogP1.97
TPSA95.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.24
LogP ≤ 51.97
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'}

Analyze (3R)-N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-1,1-dioxothiolane-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-1,1-dioxothiolane-3-carboxamide
CID 135817842
(3R)-N-[(E)-1-(5-bromo-2-hydroxyphenyl)ethylideneamino]-1,1-dioxothiolane-3-carboxamide
CID 135817840
(3R)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-1,1-dioxothiolane-3-carboxamide
CID 135817766
4-chloro-N-[1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]benzamide
CID 3299264
N-[(E)-1-(2,4-dichlorophenyl)ethylideneamino]cyclopentanecarboxamide
CID 25237610
[1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]thiourea
CID 2803900
N-[1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2-hydroxy-3-methylbenzamide
CID 137138457
N-(benzhydrylideneamino)-1,1-dioxothiolane-3-carboxamide
CID 134044533
N-[1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2-methylfuran-3-carboxamide
CID 137031048
N-[(2,4-dichlorophenyl)methyl]-1,1-dioxothiolane-3-carboxamide
CID 84925742
N-[(Z)-1-(2,4-dichloro-5-fluorophenyl)ethylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 8868131
(3R)-N'-(5-chloro-2-methoxybenzoyl)-1,1-dioxothiolane-3-carbohydrazide
CID 9085274

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of (3R)-N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-1,1-dioxothiolane-3-carboxamide (CID 135817844) is (3R)-N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for (3R)-N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for (3R)-N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-1,1-dioxothiolane-3-carboxamide is C/C(=N\NC(=O)[C@H]1CCS(=O)(=O)C1)c1cc(Cl)cc(Cl)c1O.
What is the InChIKey of (3R)-N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-1,1-dioxothiolane-3-carboxamide?
The InChIKey is CHWPKZNCQXUEHL-LBBJYAOWSA-N. The full InChI is InChI=1S/C13H14Cl2N2O4S/c1-7(10-4-9(14)5-11(15)12(10)18)16-17-13(19)8-2-3-22(20,21)6-8/h4-5,8,18H,2-3,6H2,1H3,(H,17,19)/b16-7+/t8-/m0/s1.
What are the key properties of (3R)-N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-1,1-dioxothiolane-3-carboxamide?
(3R)-N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-1,1-dioxothiolane-3-carboxamide has a molecular weight of 365.24 g/mol, XLogP of 1.97, 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-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 135817844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).