3-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate

C19H14NO3S2- — CID 5081323

IUPAC3-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
SMILESCCc1ccc(C=C2SC(=S)N(c3cccc(C(=O)[O-])c3)C2=O)cc1
InChIInChI=1S/C19H15NO3S2/c1-2-12-6-8-13(9-7-12)10-16-17(21)20(19(24)25-16)15-5-3-4-14(11-15)18(22)23/h3-11H,2H2,1H3,(H,22,23)/p-1
InChIKeyVUFIOTHWEAEEGG-UHFFFAOYSA-M
MW368.46 g/mol
LogP3.02
Rot. Bonds4

About 3-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate

3-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate (PubChem CID 5081323) has the molecular formula C19H14NO3S2- and a molecular weight of 368.46 g/mol. Its IUPAC name is 3-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate.

Molecular Properties

Compound Name3-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
PubChem CID5081323
Molecular FormulaC19H14NO3S2-
Molecular Weight368.46 g/mol
Exact Mass368.04
IUPAC Name3-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
SMILESCCc1ccc(C=C2SC(=S)N(c3cccc(C(=O)[O-])c3)C2=O)cc1
InChIInChI=1S/C19H15NO3S2/c1-2-12-6-8-13(9-7-12)10-16-17(21)20(19(24)25-16)15-5-3-4-14(11-15)18(22)23/h3-11H,2H2,1H3,(H,22,23)/p-1
InChIKeyVUFIOTHWEAEEGG-UHFFFAOYSA-M
XLogP3.02
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.02
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-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzoate
CID 4133388
3-[(5E)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 7318027
3-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoate
CID 7655602
(5E)-3-(3-aminophenyl)-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 82030967
2-carboxy-4-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate
CID 54704951
3-[5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 3374686
3-(4-ethylphenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4514337
3-[3-[(5E)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate
CID 2049027
3-(3-acetylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4514305
(5Z)-5-[(4-ethylphenyl)methylidene]-3-pyridin-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7516014
ethyl 3-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 19174558
methyl 4-[[3-(3-acetylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 4514932

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate?
The IUPAC name of 3-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate (CID 5081323) is 3-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate.
What is the SMILES notation for 3-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate?
The canonical SMILES for 3-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate is CCc1ccc(C=C2SC(=S)N(c3cccc(C(=O)[O-])c3)C2=O)cc1.
What is the InChIKey of 3-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate?
The InChIKey is VUFIOTHWEAEEGG-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H15NO3S2/c1-2-12-6-8-13(9-7-12)10-16-17(21)20(19(24)25-16)15-5-3-4-14(11-15)18(22)23/h3-11H,2H2,1H3,(H,22,23)/p-1.
What are the key properties of 3-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate?
3-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate has a molecular weight of 368.46 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate is sourced from PubChem (CID 5081323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).