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

C14H12NO5S2- — CID 2249575

IUPAC2-[(5E)-5-[(3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
SMILESCOc1cc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)cc(OC)c1
InChIInChI=1S/C14H13NO5S2/c1-19-9-3-8(4-10(6-9)20-2)5-11-13(18)15(7-12(16)17)14(21)22-11/h3-6H,7H2,1-2H3,(H,16,17)/p-1/b11-5+
InChIKeyHGOHSFZPPZSCSV-VZUCSPMQSA-M
MW338.39 g/mol
LogP0.65
Rot. Bonds5

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

2-[(5E)-5-[(3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate (PubChem CID 2249575) has the molecular formula C14H12NO5S2- and a molecular weight of 338.39 g/mol. Its IUPAC name is 2-[(5E)-5-[(3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Name2-[(5E)-5-[(3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
PubChem CID2249575
Molecular FormulaC14H12NO5S2-
Molecular Weight338.39 g/mol
Exact Mass338.02
IUPAC Name2-[(5E)-5-[(3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
SMILESCOc1cc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)cc(OC)c1
InChIInChI=1S/C14H13NO5S2/c1-19-9-3-8(4-10(6-9)20-2)5-11-13(18)15(7-12(16)17)14(21)22-11/h3-6H,7H2,1-2H3,(H,16,17)/p-1/b11-5+
InChIKeyHGOHSFZPPZSCSV-VZUCSPMQSA-M
XLogP0.65
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 50.65
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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Related Compounds

(5E)-5-[(3,5-dimethoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1224732
2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1205674
5-[(3,5-dimethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2865365
2-[(5Z)-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 2252199
2-[(5E)-5-[[5-(4-methoxyphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 2140734
methyl 2-[(5Z)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 1367694
2-[(5E)-4-oxo-2-sulfanylidene-5-[(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 59595397
2-[(5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 2142191
2-[(5E)-5-[[4-(3-methylbenzoyl)oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 2294790
2-[(5E)-5-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 2203850
2-[(5Z)-5-[[4-(3-methylbenzoyl)oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 2294792
2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2769999

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[(3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of 2-[(5E)-5-[(3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate (CID 2249575) is 2-[(5E)-5-[(3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for 2-[(5E)-5-[(3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for 2-[(5E)-5-[(3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate is COc1cc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)cc(OC)c1.
What is the InChIKey of 2-[(5E)-5-[(3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
The InChIKey is HGOHSFZPPZSCSV-VZUCSPMQSA-M. The full InChI is InChI=1S/C14H13NO5S2/c1-19-9-3-8(4-10(6-9)20-2)5-11-13(18)15(7-12(16)17)14(21)22-11/h3-6H,7H2,1-2H3,(H,16,17)/p-1/b11-5+.
What are the key properties of 2-[(5E)-5-[(3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
2-[(5E)-5-[(3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate has a molecular weight of 338.39 g/mol, XLogP of 0.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[(3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 2249575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).