2-[(5Z)-5-(1-benzothiophen-3-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

C15H11NO3S3 — CID 178169343

IUPAC2-[(5Z)-5-(1-benzothiophen-3-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
SMILESCC(C(=O)O)N1C(=O)/C(=C/c2csc3ccccc23)SC1=S
InChIInChI=1S/C15H11NO3S3/c1-8(14(18)19)16-13(17)12(22-15(16)20)6-9-7-21-11-5-3-2-4-10(9)11/h2-8H,1H3,(H,18,19)/b12-6-
InChIKeyMSIOPWGWHSXGNZ-SDQBBNPISA-N
MW349.46 g/mol
LogP3.58
Rot. Bonds3

About 2-[(5Z)-5-(1-benzothiophen-3-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

2-[(5Z)-5-(1-benzothiophen-3-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 178169343) has the molecular formula C15H11NO3S3 and a molecular weight of 349.46 g/mol. Its IUPAC name is 2-[(5Z)-5-(1-benzothiophen-3-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[(5Z)-5-(1-benzothiophen-3-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
PubChem CID178169343
Molecular FormulaC15H11NO3S3
Molecular Weight349.46 g/mol
Exact Mass348.99
IUPAC Name2-[(5Z)-5-(1-benzothiophen-3-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
SMILESCC(C(=O)O)N1C(=O)/C(=C/c2csc3ccccc23)SC1=S
InChIInChI=1S/C15H11NO3S3/c1-8(14(18)19)16-13(17)12(22-15(16)20)6-9-7-21-11-5-3-2-4-10(9)11/h2-8H,1H3,(H,18,19)/b12-6-
InChIKeyMSIOPWGWHSXGNZ-SDQBBNPISA-N
XLogP3.58
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 53.58
H-Bond Donors ≤ 51
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'}

Analyze 2-[(5Z)-5-(1-benzothiophen-3-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1419140
2-[5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 3110957
(2S)-2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1201034
2-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 2789012
(2S)-3-methyl-2-[(5E)-5-[(2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 1350792
2-[5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 2789013
2-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoic acid
CID 2866451
methyl 2-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 6536291
2-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 6264784
2-[(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 43826332
2-[[3-[(1R)-1-carboxylatoethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 6996315
2-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 5344144

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-(1-benzothiophen-3-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The IUPAC name of 2-[(5Z)-5-(1-benzothiophen-3-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (CID 178169343) is 2-[(5Z)-5-(1-benzothiophen-3-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[(5Z)-5-(1-benzothiophen-3-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The canonical SMILES for 2-[(5Z)-5-(1-benzothiophen-3-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is CC(C(=O)O)N1C(=O)/C(=C/c2csc3ccccc23)SC1=S.
What is the InChIKey of 2-[(5Z)-5-(1-benzothiophen-3-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The InChIKey is MSIOPWGWHSXGNZ-SDQBBNPISA-N. The full InChI is InChI=1S/C15H11NO3S3/c1-8(14(18)19)16-13(17)12(22-15(16)20)6-9-7-21-11-5-3-2-4-10(9)11/h2-8H,1H3,(H,18,19)/b12-6-.
What are the key properties of 2-[(5Z)-5-(1-benzothiophen-3-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
2-[(5Z)-5-(1-benzothiophen-3-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 349.46 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-(1-benzothiophen-3-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 178169343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).