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

C17H19NO6S3 — CID 3851597

IUPAC3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCOc1cc(C=C2SC(=S)N(C3CCS(=O)(=O)C3)C2=O)cc(OC)c1OC
InChIInChI=1S/C17H19NO6S3/c1-22-12-6-10(7-13(23-2)15(12)24-3)8-14-16(19)18(17(25)26-14)11-4-5-27(20,21)9-11/h6-8,11H,4-5,9H2,1-3H3
InChIKeyMJTFSBYILWSRQF-UHFFFAOYSA-N
MW429.54 g/mol
LogP2.10
Rot. Bonds5

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

3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 3851597) has the molecular formula C17H19NO6S3 and a molecular weight of 429.54 g/mol. Its IUPAC name is 3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID3851597
Molecular FormulaC17H19NO6S3
Molecular Weight429.54 g/mol
Exact Mass429.04
IUPAC Name3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCOc1cc(C=C2SC(=S)N(C3CCS(=O)(=O)C3)C2=O)cc(OC)c1OC
InChIInChI=1S/C17H19NO6S3/c1-22-12-6-10(7-13(23-2)15(12)24-3)8-14-16(19)18(17(25)26-14)11-4-5-27(20,21)9-11/h6-8,11H,4-5,9H2,1-3H3
InChIKeyMJTFSBYILWSRQF-UHFFFAOYSA-N
XLogP2.10
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

(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-[(3S)-1,1-dioxothiolan-3-yl]-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6888150
(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-[(2,5-dimethoxyphenyl)methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 11947603
(5E)-3-(1,1-dioxothiolan-3-yl)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 45047445
3-(1,1-dioxothiolan-3-yl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2843792
(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126339937
(5E)-3-[(3S)-1,1-dioxothiolan-3-yl]-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6877859
(5E)-3-(1,1-dioxothiolan-3-yl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 11947601
3-(1,1-dioxothiolan-3-yl)-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2873463
(5Z)-3-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1379471
3-(1,1-dioxothiolan-3-yl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2843618

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 3851597) is 3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is COc1cc(C=C2SC(=S)N(C3CCS(=O)(=O)C3)C2=O)cc(OC)c1OC.
What is the InChIKey of 3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is MJTFSBYILWSRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO6S3/c1-22-12-6-10(7-13(23-2)15(12)24-3)8-14-16(19)18(17(25)26-14)11-4-5-27(20,21)9-11/h6-8,11H,4-5,9H2,1-3H3.
What are the key properties of 3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 429.54 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 3851597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).