(5E)-5-[(5-hydroxy-2-pyridinyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-oxazolidin-4-one

C16H12N2O4S — CID 51002179

IUPAC(5E)-5-[(5-hydroxy-2-pyridinyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-oxazolidin-4-one
SMILESCOc1ccc(N2C(=O)/C(=C\c3ccc(O)cn3)OC2=S)cc1
InChIInChI=1S/C16H12N2O4S/c1-21-13-6-3-11(4-7-13)18-15(20)14(22-16(18)23)8-10-2-5-12(19)9-17-10/h2-9,19H,1H3/b14-8+
InChIKeyGINABZFALJLWRK-RIYZIHGNSA-N
MW328.35 g/mol
LogP2.48
Rot. Bonds3

About (5E)-5-[(5-hydroxy-2-pyridinyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-oxazolidin-4-one

(5E)-5-[(5-hydroxy-2-pyridinyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-oxazolidin-4-one (PubChem CID 51002179) has the molecular formula C16H12N2O4S and a molecular weight of 328.35 g/mol. Its IUPAC name is (5E)-5-[(5-hydroxy-2-pyridinyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-oxazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(5-hydroxy-2-pyridinyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-oxazolidin-4-one
PubChem CID51002179
Molecular FormulaC16H12N2O4S
Molecular Weight328.35 g/mol
Exact Mass328.05
IUPAC Name(5E)-5-[(5-hydroxy-2-pyridinyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-oxazolidin-4-one
SMILESCOc1ccc(N2C(=O)/C(=C\c3ccc(O)cn3)OC2=S)cc1
InChIInChI=1S/C16H12N2O4S/c1-21-13-6-3-11(4-7-13)18-15(20)14(22-16(18)23)8-10-2-5-12(19)9-17-10/h2-9,19H,1H3/b14-8+
InChIKeyGINABZFALJLWRK-RIYZIHGNSA-N
XLogP2.48
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(5-hydroxy-2-pyridinyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-oxazolidin-4-one?
The IUPAC name of (5E)-5-[(5-hydroxy-2-pyridinyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-oxazolidin-4-one (CID 51002179) is (5E)-5-[(5-hydroxy-2-pyridinyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-oxazolidin-4-one.
What is the SMILES notation for (5E)-5-[(5-hydroxy-2-pyridinyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-oxazolidin-4-one?
The canonical SMILES for (5E)-5-[(5-hydroxy-2-pyridinyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-oxazolidin-4-one is COc1ccc(N2C(=O)/C(=C\c3ccc(O)cn3)OC2=S)cc1.
What is the InChIKey of (5E)-5-[(5-hydroxy-2-pyridinyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-oxazolidin-4-one?
The InChIKey is GINABZFALJLWRK-RIYZIHGNSA-N. The full InChI is InChI=1S/C16H12N2O4S/c1-21-13-6-3-11(4-7-13)18-15(20)14(22-16(18)23)8-10-2-5-12(19)9-17-10/h2-9,19H,1H3/b14-8+.
What are the key properties of (5E)-5-[(5-hydroxy-2-pyridinyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-oxazolidin-4-one?
(5E)-5-[(5-hydroxy-2-pyridinyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-oxazolidin-4-one has a molecular weight of 328.35 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(5-hydroxy-2-pyridinyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-oxazolidin-4-one is sourced from PubChem (CID 51002179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).