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

C19H23NO5S3 — CID 6582237

IUPAC(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-[(3S)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCOc1ccc(/C=C2\SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)cc1OC
InChIInChI=1S/C19H23NO5S3/c1-3-4-8-25-15-6-5-13(10-16(15)24-2)11-17-18(21)20(19(26)27-17)14-7-9-28(22,23)12-14/h5-6,10-11,14H,3-4,7-9,12H2,1-2H3/b17-11-/t14-/m0/s1
InChIKeyIKTKGLKLMCNYQZ-FMNVXAMXSA-N
MW441.60 g/mol
LogP3.26
Rot. Bonds7

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

(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-[(3S)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6582237) has the molecular formula C19H23NO5S3 and a molecular weight of 441.60 g/mol. Its IUPAC name is (5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-[(3S)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-[(3S)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID6582237
Molecular FormulaC19H23NO5S3
Molecular Weight441.60 g/mol
Exact Mass441.07
IUPAC Name(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-[(3S)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCOc1ccc(/C=C2\SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)cc1OC
InChIInChI=1S/C19H23NO5S3/c1-3-4-8-25-15-6-5-13(10-16(15)24-2)11-17-18(21)20(19(26)27-17)14-7-9-28(22,23)12-14/h5-6,10-11,14H,3-4,7-9,12H2,1-2H3/b17-11-/t14-/m0/s1
InChIKeyIKTKGLKLMCNYQZ-FMNVXAMXSA-N
XLogP3.26
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 53.26
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'}

Analyze (5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-[(3S)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one with MolForge

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Related Compounds

5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2926467
(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-(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
3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 3851597
(5E)-3-(1,1-dioxothiolan-3-yl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 11947601
(5E)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126351027
(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 11947603
(5E)-3-[(3S)-1,1-dioxothiolan-3-yl]-5-[(2-hexoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6888473
[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
(5Z)-3-cyclopropyl-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 44821249
(5E)-3-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1324080

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-[(3S)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-[(3S)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6582237) is (5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-[(3S)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-[(3S)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-[(3S)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCOc1ccc(/C=C2\SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)cc1OC.
What is the InChIKey of (5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-[(3S)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is IKTKGLKLMCNYQZ-FMNVXAMXSA-N. The full InChI is InChI=1S/C19H23NO5S3/c1-3-4-8-25-15-6-5-13(10-16(15)24-2)11-17-18(21)20(19(26)27-17)14-7-9-28(22,23)12-14/h5-6,10-11,14H,3-4,7-9,12H2,1-2H3/b17-11-/t14-/m0/s1.
What are the key properties of (5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-[(3S)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-[(3S)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 441.60 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-[(3S)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6582237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).