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

C12H14N2O4S — CID 135817764

IUPAC(3R)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1,1-dioxothiolane-3-carboxamide
SMILESO=C(N/N=C/c1ccc(O)cc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C12H14N2O4S/c15-11-3-1-9(2-4-11)7-13-14-12(16)10-5-6-19(17,18)8-10/h1-4,7,10,15H,5-6,8H2,(H,14,16)/b13-7+/t10-/m0/s1
InChIKeyMWYLXJBVQSIYIA-JLATVTFTSA-N
MW282.32 g/mol
LogP0.28
Rot. Bonds3

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

(3R)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1,1-dioxothiolane-3-carboxamide (PubChem CID 135817764) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is (3R)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1,1-dioxothiolane-3-carboxamide
PubChem CID135817764
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name(3R)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1,1-dioxothiolane-3-carboxamide
SMILESO=C(N/N=C/c1ccc(O)cc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C12H14N2O4S/c15-11-3-1-9(2-4-11)7-13-14-12(16)10-5-6-19(17,18)8-10/h1-4,7,10,15H,5-6,8H2,(H,14,16)/b13-7+/t10-/m0/s1
InChIKeyMWYLXJBVQSIYIA-JLATVTFTSA-N
XLogP0.28
TPSA95.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 50.28
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

(3S)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,1-dioxothiolane-3-carboxamide
CID 135817775
(3R)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-1,1-dioxothiolane-3-carboxamide
CID 135817766
(3S)-N-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-1,1-dioxothiolane-3-carboxamide
CID 9398296
N-[(Z)-(4-bromophenyl)methylideneamino]cyclopropanecarboxamide
CID 5394876
1-[(Z)-(4-hydroxyphenyl)methylideneamino]-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea
CID 135408538
(3R)-N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-1,1-dioxothiolane-3-carboxamide
CID 135817790
(3R)-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1,1-dioxothiolane-3-carboxamide
CID 135817806
(3S)-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1,1-dioxothiolane-3-carboxamide
CID 135817805
(2S)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]oxolane-2-carboxamide
CID 136907729
N-(benzhydrylideneamino)-1,1-dioxothiolane-3-carboxamide
CID 134044533
(1S,6S,7R)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 137027687
(1S,6S,7S)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 136664067

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of (3R)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1,1-dioxothiolane-3-carboxamide (CID 135817764) is (3R)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for (3R)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for (3R)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1,1-dioxothiolane-3-carboxamide is O=C(N/N=C/c1ccc(O)cc1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3R)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1,1-dioxothiolane-3-carboxamide?
The InChIKey is MWYLXJBVQSIYIA-JLATVTFTSA-N. The full InChI is InChI=1S/C12H14N2O4S/c15-11-3-1-9(2-4-11)7-13-14-12(16)10-5-6-19(17,18)8-10/h1-4,7,10,15H,5-6,8H2,(H,14,16)/b13-7+/t10-/m0/s1.
What are the key properties of (3R)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1,1-dioxothiolane-3-carboxamide?
(3R)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1,1-dioxothiolane-3-carboxamide has a molecular weight of 282.32 g/mol, XLogP of 0.28, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 135817764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).