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

C13H15ClN2O4S — CID 135817842

IUPAC(3R)-N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-1,1-dioxothiolane-3-carboxamide
SMILESC/C(=N\NC(=O)[C@H]1CCS(=O)(=O)C1)c1cc(Cl)ccc1O
InChIInChI=1S/C13H15ClN2O4S/c1-8(11-6-10(14)2-3-12(11)17)15-16-13(18)9-4-5-21(19,20)7-9/h2-3,6,9,17H,4-5,7H2,1H3,(H,16,18)/b15-8+/t9-/m0/s1
InChIKeyZIABJGVFKUDZAL-HVIDBACLSA-N
MW330.79 g/mol
LogP1.32
Rot. Bonds3

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

(3R)-N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-1,1-dioxothiolane-3-carboxamide (PubChem CID 135817842) has the molecular formula C13H15ClN2O4S and a molecular weight of 330.79 g/mol. Its IUPAC name is (3R)-N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-1,1-dioxothiolane-3-carboxamide
PubChem CID135817842
Molecular FormulaC13H15ClN2O4S
Molecular Weight330.79 g/mol
Exact Mass330.04
IUPAC Name(3R)-N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-1,1-dioxothiolane-3-carboxamide
SMILESC/C(=N\NC(=O)[C@H]1CCS(=O)(=O)C1)c1cc(Cl)ccc1O
InChIInChI=1S/C13H15ClN2O4S/c1-8(11-6-10(14)2-3-12(11)17)15-16-13(18)9-4-5-21(19,20)7-9/h2-3,6,9,17H,4-5,7H2,1H3,(H,16,18)/b15-8+/t9-/m0/s1
InChIKeyZIABJGVFKUDZAL-HVIDBACLSA-N
XLogP1.32
TPSA95.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.79
LogP ≤ 51.32
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

(3R)-N-[(E)-1-(5-bromo-2-hydroxyphenyl)ethylideneamino]-1,1-dioxothiolane-3-carboxamide
CID 135817840
(3R)-N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-1,1-dioxothiolane-3-carboxamide
CID 135817844
(3R)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-1,1-dioxothiolane-3-carboxamide
CID 135817766
N-[(E)-1-(2,4-dichlorophenyl)ethylideneamino]cyclopentanecarboxamide
CID 25237610
(3R)-N'-(5-chloro-2-methoxybenzoyl)-1,1-dioxothiolane-3-carbohydrazide
CID 9085274
(3R)-N-[(E)-[1-(2-hydroxyphenyl)-3-phenylpropylidene]amino]-1,1-dioxothiolane-3-carboxamide
CID 135817879
N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135794963
N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]benzamide
CID 135578375
N-[1-(2-hydroxyphenyl)ethylideneamino]cyclopropanecarboxamide
CID 3541547
methyl N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]carbamodithioate
CID 135458125
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]acetamide
CID 135776784
N-(benzhydrylideneamino)-1,1-dioxothiolane-3-carboxamide
CID 134044533

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of (3R)-N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-1,1-dioxothiolane-3-carboxamide (CID 135817842) is (3R)-N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for (3R)-N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for (3R)-N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-1,1-dioxothiolane-3-carboxamide is C/C(=N\NC(=O)[C@H]1CCS(=O)(=O)C1)c1cc(Cl)ccc1O.
What is the InChIKey of (3R)-N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-1,1-dioxothiolane-3-carboxamide?
The InChIKey is ZIABJGVFKUDZAL-HVIDBACLSA-N. The full InChI is InChI=1S/C13H15ClN2O4S/c1-8(11-6-10(14)2-3-12(11)17)15-16-13(18)9-4-5-21(19,20)7-9/h2-3,6,9,17H,4-5,7H2,1H3,(H,16,18)/b15-8+/t9-/m0/s1.
What are the key properties of (3R)-N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-1,1-dioxothiolane-3-carboxamide?
(3R)-N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-1,1-dioxothiolane-3-carboxamide has a molecular weight of 330.79 g/mol, XLogP of 1.32, 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-(5-chloro-2-hydroxyphenyl)ethylideneamino]-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 135817842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).