3-(1,1-dihydroxythiolan-3-yl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

C12H13NO4S3 — CID 173115537

IUPAC3-(1,1-dihydroxythiolan-3-yl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2ccco2)SC(=S)N1C1CCS(O)(O)C1
InChIInChI=1S/C12H13NO4S3/c14-11-10(6-9-2-1-4-17-9)19-12(18)13(11)8-3-5-20(15,16)7-8/h1-2,4,6,8,15-16H,3,5,7H2
InChIKeyQGUBGXXQJJHUAR-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.00
Rot. Bonds2

About 3-(1,1-dihydroxythiolan-3-yl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

3-(1,1-dihydroxythiolan-3-yl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 173115537) has the molecular formula C12H13NO4S3 and a molecular weight of 331.44 g/mol. Its IUPAC name is 3-(1,1-dihydroxythiolan-3-yl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(1,1-dihydroxythiolan-3-yl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID173115537
Molecular FormulaC12H13NO4S3
Molecular Weight331.44 g/mol
Exact Mass331.00
IUPAC Name3-(1,1-dihydroxythiolan-3-yl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2ccco2)SC(=S)N1C1CCS(O)(O)C1
InChIInChI=1S/C12H13NO4S3/c14-11-10(6-9-2-1-4-17-9)19-12(18)13(11)8-3-5-20(15,16)7-8/h1-2,4,6,8,15-16H,3,5,7H2
InChIKeyQGUBGXXQJJHUAR-UHFFFAOYSA-N
XLogP3.00
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2-bicyclo[2.2.1]heptanyl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 88545686
(5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 44884534
3-(1,1-dioxothiolan-3-yl)-5-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 75809818
(5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6224948
(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
2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1201117
(5E)-3-[(3S)-1,1-dioxothiolan-3-yl]-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6877859
N-[(3R)-1,1-dioxothiolan-3-yl]-4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 92946682
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanamide
CID 92945920
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanamide
CID 94545213
3-(1,1-dioxothiolan-3-yl)-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2873463

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dihydroxythiolan-3-yl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-(1,1-dihydroxythiolan-3-yl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 173115537) is 3-(1,1-dihydroxythiolan-3-yl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(1,1-dihydroxythiolan-3-yl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(1,1-dihydroxythiolan-3-yl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=Cc2ccco2)SC(=S)N1C1CCS(O)(O)C1.
What is the InChIKey of 3-(1,1-dihydroxythiolan-3-yl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is QGUBGXXQJJHUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4S3/c14-11-10(6-9-2-1-4-17-9)19-12(18)13(11)8-3-5-20(15,16)7-8/h1-2,4,6,8,15-16H,3,5,7H2.
What are the key properties of 3-(1,1-dihydroxythiolan-3-yl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
3-(1,1-dihydroxythiolan-3-yl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 331.44 g/mol, XLogP of 3.00, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dihydroxythiolan-3-yl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 173115537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).