5-(1,3-dithiolan-2-ylidene)-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

C7H7NOS4 — CID 102199019

IUPAC5-(1,3-dithiolan-2-ylidene)-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN1C(=O)C(=C2SCCS2)SC1=S
InChIInChI=1S/C7H7NOS4/c1-8-5(9)4(13-7(8)10)6-11-2-3-12-6/h2-3H2,1H3
InChIKeyUBAGGCQWEITNSF-UHFFFAOYSA-N
MW249.41 g/mol
LogP2.13
Rot. Bonds

About 5-(1,3-dithiolan-2-ylidene)-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

5-(1,3-dithiolan-2-ylidene)-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 102199019) has the molecular formula C7H7NOS4 and a molecular weight of 249.41 g/mol. Its IUPAC name is 5-(1,3-dithiolan-2-ylidene)-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-(1,3-dithiolan-2-ylidene)-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID102199019
Molecular FormulaC7H7NOS4
Molecular Weight249.41 g/mol
Exact Mass248.94
IUPAC Name5-(1,3-dithiolan-2-ylidene)-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN1C(=O)C(=C2SCCS2)SC1=S
InChIInChI=1S/C7H7NOS4/c1-8-5(9)4(13-7(8)10)6-11-2-3-12-6/h2-3H2,1H3
InChIKeyUBAGGCQWEITNSF-UHFFFAOYSA-N
XLogP2.13
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.41
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

3-methyl-5-[2-(3-methyl-1,3-thiazolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1215276
(5Z)-3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5455150
5-(1,3-dithiolan-2-ylidene)-3-[2-(1H-indol-3-yl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 102199025
(5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2259982
(5Z)-3-methyl-5-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 10337585
(5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3141165
3-methyl-5-[1-(1,2-oxazol-3-yl)-4-pyridinylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 101166668
3-methyl-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4774640
(5E)-3-butyl-5-(3-ethyl-1,3-thiazolidin-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 93482965
2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine
CID 633432
(5Z)-5-[1-[(2-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3135104
4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzaldehyde
CID 1200985

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dithiolan-2-ylidene)-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-(1,3-dithiolan-2-ylidene)-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 102199019) is 5-(1,3-dithiolan-2-ylidene)-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-(1,3-dithiolan-2-ylidene)-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-(1,3-dithiolan-2-ylidene)-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is CN1C(=O)C(=C2SCCS2)SC1=S.
What is the InChIKey of 5-(1,3-dithiolan-2-ylidene)-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is UBAGGCQWEITNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NOS4/c1-8-5(9)4(13-7(8)10)6-11-2-3-12-6/h2-3H2,1H3.
What are the key properties of 5-(1,3-dithiolan-2-ylidene)-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
5-(1,3-dithiolan-2-ylidene)-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 249.41 g/mol, XLogP of 2.13, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dithiolan-2-ylidene)-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 102199019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).