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

C13H13NO3S2 — CID 2865365

IUPAC5-[(3,5-dimethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(C=C2SC(=S)N(C)C2=O)cc(OC)c1
InChIInChI=1S/C13H13NO3S2/c1-14-12(15)11(19-13(14)18)6-8-4-9(16-2)7-10(5-8)17-3/h4-7H,1-3H3
InChIKeyFRALBZBMNORLRU-UHFFFAOYSA-N
MW295.39 g/mol
LogP2.53
Rot. Bonds3

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

5-[(3,5-dimethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2865365) has the molecular formula C13H13NO3S2 and a molecular weight of 295.39 g/mol. Its IUPAC name is 5-[(3,5-dimethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(3,5-dimethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2865365
Molecular FormulaC13H13NO3S2
Molecular Weight295.39 g/mol
Exact Mass295.03
IUPAC Name5-[(3,5-dimethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(C=C2SC(=S)N(C)C2=O)cc(OC)c1
InChIInChI=1S/C13H13NO3S2/c1-14-12(15)11(19-13(14)18)6-8-4-9(16-2)7-10(5-8)17-3/h4-7H,1-3H3
InChIKeyFRALBZBMNORLRU-UHFFFAOYSA-N
XLogP2.53
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.53
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

5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1251620
5-[[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2896088
(5E)-5-[(3,5-dimethoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1224732
2-[(5E)-5-[(3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 2249575
(5Z)-3-methyl-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6988232
(5E)-3-methyl-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1227392
4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzaldehyde
CID 1200985
5-[[3-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2891108
(5E)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1328545
5-[[5-(4-methoxyphenyl)thiophen-2-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 139814897
5-[(4-bromophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1353884
(5Z)-5-[(4-iodophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6285247

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dimethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(3,5-dimethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2865365) is 5-[(3,5-dimethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(3,5-dimethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(3,5-dimethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(C=C2SC(=S)N(C)C2=O)cc(OC)c1.
What is the InChIKey of 5-[(3,5-dimethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is FRALBZBMNORLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S2/c1-14-12(15)11(19-13(14)18)6-8-4-9(16-2)7-10(5-8)17-3/h4-7H,1-3H3.
What are the key properties of 5-[(3,5-dimethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[(3,5-dimethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 295.39 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dimethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2865365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).