5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one

C20H25NO5S3 — CID 2926467

IUPAC5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCOc1ccc(C=C2SC(=S)N(C3CCS(=O)(=O)C3)C2=O)cc1OCC
InChIInChI=1S/C20H25NO5S3/c1-3-5-9-26-16-7-6-14(11-17(16)25-4-2)12-18-19(22)21(20(27)28-18)15-8-10-29(23,24)13-15/h6-7,11-12,15H,3-5,8-10,13H2,1-2H3
InChIKeyRXYFZOMWLMTOFX-UHFFFAOYSA-N
MW455.62 g/mol
LogP3.65
Rot. Bonds8

About 5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one

5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2926467) has the molecular formula C20H25NO5S3 and a molecular weight of 455.62 g/mol. Its IUPAC name is 5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2926467
Molecular FormulaC20H25NO5S3
Molecular Weight455.62 g/mol
Exact Mass455.09
IUPAC Name5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCOc1ccc(C=C2SC(=S)N(C3CCS(=O)(=O)C3)C2=O)cc1OCC
InChIInChI=1S/C20H25NO5S3/c1-3-5-9-26-16-7-6-14(11-17(16)25-4-2)12-18-19(22)21(20(27)28-18)15-8-10-29(23,24)13-15/h6-7,11-12,15H,3-5,8-10,13H2,1-2H3
InChIKeyRXYFZOMWLMTOFX-UHFFFAOYSA-N
XLogP3.65
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.62
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-[(3S)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6582237
(5E)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126351027
(5E)-3-(1,1-dioxothiolan-3-yl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 11947601
(5Z)-3-cyclopropyl-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 44821249
[4-[(Z)-[3-[(3S)-1,1-dioxothiolan-3-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 129374887
(5E)-3-[(3S)-1,1-dioxothiolan-3-yl]-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6888150
(5E)-3-[(3S)-1,1-dioxothiolan-3-yl]-5-[(2-hexoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6888473
(5E)-3-(1,1-dioxothiolan-3-yl)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 45047445
(5E)-3-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1350543
(5E)-3-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1324080
3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 3851597
ethyl 2-[4-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]acetate
CID 50873096

Frequently Asked Questions

What is the IUPAC name of 5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2926467) is 5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCOc1ccc(C=C2SC(=S)N(C3CCS(=O)(=O)C3)C2=O)cc1OCC.
What is the InChIKey of 5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is RXYFZOMWLMTOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO5S3/c1-3-5-9-26-16-7-6-14(11-17(16)25-4-2)12-18-19(22)21(20(27)28-18)15-8-10-29(23,24)13-15/h6-7,11-12,15H,3-5,8-10,13H2,1-2H3.
What are the key properties of 5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 455.62 g/mol, XLogP of 3.65, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2926467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).