5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-(6-methoxy-3-pyridinyl)-2-sulfanylidene-1,3-oxazolidin-4-one

C16H10Cl2N2O4S — CID 75599513

IUPAC5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-(6-methoxy-3-pyridinyl)-2-sulfanylidene-1,3-oxazolidin-4-one
SMILESCOc1ccc(N2C(=O)C(=Cc3cc(Cl)c(O)c(Cl)c3)OC2=S)cn1
InChIInChI=1S/C16H10Cl2N2O4S/c1-23-13-3-2-9(7-19-13)20-15(22)12(24-16(20)25)6-8-4-10(17)14(21)11(18)5-8/h2-7,21H,1H3
InChIKeyPXBVOIABFRCHNF-UHFFFAOYSA-N
MW397.24 g/mol
LogP3.79
Rot. Bonds3

About 5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-(6-methoxy-3-pyridinyl)-2-sulfanylidene-1,3-oxazolidin-4-one

5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-(6-methoxy-3-pyridinyl)-2-sulfanylidene-1,3-oxazolidin-4-one (PubChem CID 75599513) has the molecular formula C16H10Cl2N2O4S and a molecular weight of 397.24 g/mol. Its IUPAC name is 5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-(6-methoxy-3-pyridinyl)-2-sulfanylidene-1,3-oxazolidin-4-one.

Molecular Properties

Compound Name5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-(6-methoxy-3-pyridinyl)-2-sulfanylidene-1,3-oxazolidin-4-one
PubChem CID75599513
Molecular FormulaC16H10Cl2N2O4S
Molecular Weight397.24 g/mol
Exact Mass395.97
IUPAC Name5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-(6-methoxy-3-pyridinyl)-2-sulfanylidene-1,3-oxazolidin-4-one
SMILESCOc1ccc(N2C(=O)C(=Cc3cc(Cl)c(O)c(Cl)c3)OC2=S)cn1
InChIInChI=1S/C16H10Cl2N2O4S/c1-23-13-3-2-9(7-19-13)20-15(22)12(24-16(20)25)6-8-4-10(17)14(21)11(18)5-8/h2-7,21H,1H3
InChIKeyPXBVOIABFRCHNF-UHFFFAOYSA-N
XLogP3.79
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.24
LogP ≤ 53.79
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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Related Compounds

(5Z)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-oxazolidin-4-one
CID 70687587
(5E)-5-[(5-hydroxy-2-pyridinyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-oxazolidin-4-one
CID 51002179
5-[(3-fluoro-4-hydroxyphenyl)methylidene]-3-pyridin-3-yl-2-sulfanylidene-1,3-oxazolidin-4-one
CID 75599506
(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-oxazolidin-4-one
CID 51002177
5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5349984
5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-oxazolidin-4-one
CID 75599495
1-(3-chloro-4-methoxyphenyl)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6808690
(5Z)-3-(4-chlorophenyl)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2191001
(5E)-3-(4-chlorophenyl)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2191002
5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2902065
1-(4-chlorophenyl)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91598378
5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 6615675

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-(6-methoxy-3-pyridinyl)-2-sulfanylidene-1,3-oxazolidin-4-one?
The IUPAC name of 5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-(6-methoxy-3-pyridinyl)-2-sulfanylidene-1,3-oxazolidin-4-one (CID 75599513) is 5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-(6-methoxy-3-pyridinyl)-2-sulfanylidene-1,3-oxazolidin-4-one.
What is the SMILES notation for 5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-(6-methoxy-3-pyridinyl)-2-sulfanylidene-1,3-oxazolidin-4-one?
The canonical SMILES for 5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-(6-methoxy-3-pyridinyl)-2-sulfanylidene-1,3-oxazolidin-4-one is COc1ccc(N2C(=O)C(=Cc3cc(Cl)c(O)c(Cl)c3)OC2=S)cn1.
What is the InChIKey of 5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-(6-methoxy-3-pyridinyl)-2-sulfanylidene-1,3-oxazolidin-4-one?
The InChIKey is PXBVOIABFRCHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2N2O4S/c1-23-13-3-2-9(7-19-13)20-15(22)12(24-16(20)25)6-8-4-10(17)14(21)11(18)5-8/h2-7,21H,1H3.
What are the key properties of 5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-(6-methoxy-3-pyridinyl)-2-sulfanylidene-1,3-oxazolidin-4-one?
5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-(6-methoxy-3-pyridinyl)-2-sulfanylidene-1,3-oxazolidin-4-one has a molecular weight of 397.24 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-(6-methoxy-3-pyridinyl)-2-sulfanylidene-1,3-oxazolidin-4-one is sourced from PubChem (CID 75599513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).