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

C13H15BrN2O4S — CID 135817840

IUPAC(3R)-N-[(E)-1-(5-bromo-2-hydroxyphenyl)ethylideneamino]-1,1-dioxothiolane-3-carboxamide
SMILESC/C(=N\NC(=O)[C@H]1CCS(=O)(=O)C1)c1cc(Br)ccc1O
InChIInChI=1S/C13H15BrN2O4S/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
InChIKeyBLEASCKXJCOUNF-HVIDBACLSA-N
MW375.24 g/mol
LogP1.43
Rot. Bonds3

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

(3R)-N-[(E)-1-(5-bromo-2-hydroxyphenyl)ethylideneamino]-1,1-dioxothiolane-3-carboxamide (PubChem CID 135817840) has the molecular formula C13H15BrN2O4S and a molecular weight of 375.24 g/mol. Its IUPAC name is (3R)-N-[(E)-1-(5-bromo-2-hydroxyphenyl)ethylideneamino]-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(E)-1-(5-bromo-2-hydroxyphenyl)ethylideneamino]-1,1-dioxothiolane-3-carboxamide
PubChem CID135817840
Molecular FormulaC13H15BrN2O4S
Molecular Weight375.24 g/mol
Exact Mass373.99
IUPAC Name(3R)-N-[(E)-1-(5-bromo-2-hydroxyphenyl)ethylideneamino]-1,1-dioxothiolane-3-carboxamide
SMILESC/C(=N\NC(=O)[C@H]1CCS(=O)(=O)C1)c1cc(Br)ccc1O
InChIInChI=1S/C13H15BrN2O4S/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
InChIKeyBLEASCKXJCOUNF-HVIDBACLSA-N
XLogP1.43
TPSA95.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.24
LogP ≤ 51.43
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-(5-bromo-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-(4-hydroxyphenyl)ethylideneamino]-1,1-dioxothiolane-3-carboxamide
CID 135817766
(3R)-N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-1,1-dioxothiolane-3-carboxamide
CID 135817844
1-[(E)-1-(5-bromo-2-hydroxyphenyl)ethylideneamino]-3-phenylurea
CID 135557700
(3R)-N-[(E)-[1-(2-hydroxyphenyl)-3-phenylpropylidene]amino]-1,1-dioxothiolane-3-carboxamide
CID 135817879
N-[1-(2-hydroxyphenyl)ethylideneamino]cyclopropanecarboxamide
CID 3541547
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
4-amino-N-[(E)-1-(5-bromo-2-hydroxyphenyl)ethylideneamino]benzamide
CID 135622325
(3R)-N-(4-bromo-2-fluorophenyl)-1,1-dioxothiolane-3-carboxamide
CID 51534988
N-(2-amino-4-bromophenyl)-1,1-dioxothiolane-3-carboxamide
CID 64913377
(3R)-N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-1,1-dioxothiolane-3-carboxamide
CID 135817790

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(E)-1-(5-bromo-2-hydroxyphenyl)ethylideneamino]-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of (3R)-N-[(E)-1-(5-bromo-2-hydroxyphenyl)ethylideneamino]-1,1-dioxothiolane-3-carboxamide (CID 135817840) is (3R)-N-[(E)-1-(5-bromo-2-hydroxyphenyl)ethylideneamino]-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for (3R)-N-[(E)-1-(5-bromo-2-hydroxyphenyl)ethylideneamino]-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for (3R)-N-[(E)-1-(5-bromo-2-hydroxyphenyl)ethylideneamino]-1,1-dioxothiolane-3-carboxamide is C/C(=N\NC(=O)[C@H]1CCS(=O)(=O)C1)c1cc(Br)ccc1O.
What is the InChIKey of (3R)-N-[(E)-1-(5-bromo-2-hydroxyphenyl)ethylideneamino]-1,1-dioxothiolane-3-carboxamide?
The InChIKey is BLEASCKXJCOUNF-HVIDBACLSA-N. The full InChI is InChI=1S/C13H15BrN2O4S/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-bromo-2-hydroxyphenyl)ethylideneamino]-1,1-dioxothiolane-3-carboxamide?
(3R)-N-[(E)-1-(5-bromo-2-hydroxyphenyl)ethylideneamino]-1,1-dioxothiolane-3-carboxamide has a molecular weight of 375.24 g/mol, XLogP of 1.43, 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-bromo-2-hydroxyphenyl)ethylideneamino]-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 135817840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).