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

C16H17NO5S3 — CID 11947603

IUPAC(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(OC)c(/C=C2/SC(=S)N(C3CCS(=O)(=O)C3)C2=O)c1
InChIInChI=1S/C16H17NO5S3/c1-21-12-3-4-13(22-2)10(7-12)8-14-15(18)17(16(23)24-14)11-5-6-25(19,20)9-11/h3-4,7-8,11H,5-6,9H2,1-2H3/b14-8+
InChIKeyPGFUXZXHEWPFMP-RIYZIHGNSA-N
MW399.52 g/mol
LogP2.09
Rot. Bonds4

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

(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 11947603) has the molecular formula C16H17NO5S3 and a molecular weight of 399.52 g/mol. Its IUPAC name is (5E)-5-[(2,5-dimethoxyphenyl)methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID11947603
Molecular FormulaC16H17NO5S3
Molecular Weight399.52 g/mol
Exact Mass399.03
IUPAC Name(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(OC)c(/C=C2/SC(=S)N(C3CCS(=O)(=O)C3)C2=O)c1
InChIInChI=1S/C16H17NO5S3/c1-21-12-3-4-13(22-2)10(7-12)8-14-15(18)17(16(23)24-14)11-5-6-25(19,20)9-11/h3-4,7-8,11H,5-6,9H2,1-2H3/b14-8+
InChIKeyPGFUXZXHEWPFMP-RIYZIHGNSA-N
XLogP2.09
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2,5-dimethoxyphenyl)methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(2,5-dimethoxyphenyl)methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 11947603) is (5E)-5-[(2,5-dimethoxyphenyl)methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(2,5-dimethoxyphenyl)methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(2,5-dimethoxyphenyl)methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(OC)c(/C=C2/SC(=S)N(C3CCS(=O)(=O)C3)C2=O)c1.
What is the InChIKey of (5E)-5-[(2,5-dimethoxyphenyl)methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is PGFUXZXHEWPFMP-RIYZIHGNSA-N. The full InChI is InChI=1S/C16H17NO5S3/c1-21-12-3-4-13(22-2)10(7-12)8-14-15(18)17(16(23)24-14)11-5-6-25(19,20)9-11/h3-4,7-8,11H,5-6,9H2,1-2H3/b14-8+.
What are the key properties of (5E)-5-[(2,5-dimethoxyphenyl)methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 399.52 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2,5-dimethoxyphenyl)methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 11947603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).