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

C15H15NO5S3 — CID 1350543

IUPAC(5E)-3-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)ccc1O
InChIInChI=1S/C15H15NO5S3/c1-21-12-6-9(2-3-11(12)17)7-13-14(18)16(15(22)23-13)10-4-5-24(19,20)8-10/h2-3,6-7,10,17H,4-5,8H2,1H3/b13-7+/t10-/m1/s1
InChIKeyDDABDJGDRFAOSE-SRMXYGTFSA-N
MW385.49 g/mol
LogP1.79
Rot. Bonds3

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

(5E)-3-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1350543) has the molecular formula C15H15NO5S3 and a molecular weight of 385.49 g/mol. Its IUPAC name is (5E)-3-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1350543
Molecular FormulaC15H15NO5S3
Molecular Weight385.49 g/mol
Exact Mass385.01
IUPAC Name(5E)-3-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)ccc1O
InChIInChI=1S/C15H15NO5S3/c1-21-12-6-9(2-3-11(12)17)7-13-14(18)16(15(22)23-13)10-4-5-24(19,20)8-10/h2-3,6-7,10,17H,4-5,8H2,1H3/b13-7+/t10-/m1/s1
InChIKeyDDABDJGDRFAOSE-SRMXYGTFSA-N
XLogP1.79
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 51.79
H-Bond Donors ≤ 51
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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Related Compounds

(5E)-3-(1,1-dioxothiolan-3-yl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 11947601
(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
3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 3851597
(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-[(3S)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6582237
(5E)-3-[(3S)-1,1-dioxothiolan-3-yl]-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6877859
(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
(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
(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 11947603
3-(1,1-dioxothiolan-3-yl)-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2873463
5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2926467

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1350543) is (5E)-3-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(/C=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)ccc1O.
What is the InChIKey of (5E)-3-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is DDABDJGDRFAOSE-SRMXYGTFSA-N. The full InChI is InChI=1S/C15H15NO5S3/c1-21-12-6-9(2-3-11(12)17)7-13-14(18)16(15(22)23-13)10-4-5-24(19,20)8-10/h2-3,6-7,10,17H,4-5,8H2,1H3/b13-7+/t10-/m1/s1.
What are the key properties of (5E)-3-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 385.49 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1350543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).