(5Z)-3-ethyl-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C13H13NO3S2 — CID 2170892

IUPAC(5Z)-3-ethyl-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2ccc(OC)c(O)c2)SC1=S
InChIInChI=1S/C13H13NO3S2/c1-3-14-12(16)11(19-13(14)18)7-8-4-5-10(17-2)9(15)6-8/h4-7,15H,3H2,1-2H3/b11-7-
InChIKeyFNSPIYWXLTXJCK-XFFZJAGNSA-N
MW295.38 g/mol
LogP2.62
Rot. Bonds3

About (5Z)-3-ethyl-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-ethyl-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2170892) has the molecular formula C13H13NO3S2 and a molecular weight of 295.38 g/mol. Its IUPAC name is (5Z)-3-ethyl-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-ethyl-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2170892
Molecular FormulaC13H13NO3S2
Molecular Weight295.38 g/mol
Exact Mass295.03
IUPAC Name(5Z)-3-ethyl-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2ccc(OC)c(O)c2)SC1=S
InChIInChI=1S/C13H13NO3S2/c1-3-14-12(16)11(19-13(14)18)7-8-4-5-10(17-2)9(15)6-8/h4-7,15H,3H2,1-2H3/b11-7-
InChIKeyFNSPIYWXLTXJCK-XFFZJAGNSA-N
XLogP2.62
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2,3-Pyrrolidinedione, 4-[(4-hydroxy-3-methoxyphenyl)methylene]-1-methyl-
CID 84572
3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1201125
(5Z)-5-(3-hydroxy-4-methoxybenzylidene)-1,3-thiazolidine-2,4-dione
CID 1394178
(Z)-5-(4-Hydroxy-3-methoxybenzylidene)thiazolidine-2,4-dione
CID 5708137
4-Hydroxy-3-methoxycinnamylpiperidine
CID 6450018
Rhodanine, 3-(3,4-dimethoxyphenethyl)-
CID 289100
(2E)-3-(3,4-dimethoxyphenyl)-1-(pyrrolidin-1-yl)prop-2-en-1-one
CID 1537537
(5Z)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1379698
5-(4-Hydroxy-3-methoxybenzylidene)rhodanine
CID 2831603
3-Benzyl-5-(4-hydroxy-3-methoxy-benzylidene)-2-thioxo-thiazolidin-4-one
CID 1640536
(5Z)-5-(3-ethoxy-4-hydroxybenzylidene)-2-sulfanyl-1,3-thiazol-4(5H)-one
CID 1389487
[5-(4-Hydroxy-3-methoxybenzylidene)-2,4-dioxothiazolidin-3-yl]acetic acid
CID 1201056

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-ethyl-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-ethyl-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2170892) is (5Z)-3-ethyl-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-ethyl-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-ethyl-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C/c2ccc(OC)c(O)c2)SC1=S.
What is the InChIKey of (5Z)-3-ethyl-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is FNSPIYWXLTXJCK-XFFZJAGNSA-N. The full InChI is InChI=1S/C13H13NO3S2/c1-3-14-12(16)11(19-13(14)18)7-8-4-5-10(17-2)9(15)6-8/h4-7,15H,3H2,1-2H3/b11-7-.
What are the key properties of (5Z)-3-ethyl-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-ethyl-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 295.38 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-ethyl-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2170892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).