4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]butanoate

C12H10NO3S3- — CID 7912388

IUPAC4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]butanoate
SMILESO=C([O-])CCCN1C(=O)/C(=C\c2ccsc2)SC1=S
InChIInChI=1S/C12H11NO3S3/c14-10(15)2-1-4-13-11(16)9(19-12(13)17)6-8-3-5-18-7-8/h3,5-7H,1-2,4H2,(H,14,15)/p-1/b9-6+
InChIKeyYCQNGZHNZNFFHC-RMKNXTFCSA-M
MW312.42 g/mol
LogP1.48
Rot. Bonds5

About 4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]butanoate

4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]butanoate (PubChem CID 7912388) has the molecular formula C12H10NO3S3- and a molecular weight of 312.42 g/mol. Its IUPAC name is 4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]butanoate.

Molecular Properties

Compound Name4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]butanoate
PubChem CID7912388
Molecular FormulaC12H10NO3S3-
Molecular Weight312.42 g/mol
Exact Mass311.98
IUPAC Name4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]butanoate
SMILESO=C([O-])CCCN1C(=O)/C(=C\c2ccsc2)SC1=S
InChIInChI=1S/C12H11NO3S3/c14-10(15)2-1-4-13-11(16)9(19-12(13)17)6-8-3-5-18-7-8/h3,5-7H,1-2,4H2,(H,14,15)/p-1/b9-6+
InChIKeyYCQNGZHNZNFFHC-RMKNXTFCSA-M
XLogP1.48
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]butanoate 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

4-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 7656580
4-[(5E)-5-[(4-cyanophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 7912386
6-[5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 5142181
(5E)-3-ethyl-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-4-one
CID 2261082
4-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 3282543
6-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 3357926
6-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 3468295
6-[(5E)-4-oxo-5-[(4-piperidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 7912342
6-[(5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 2648194
6-[(5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 2648196
6-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 3468293
6-[5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 4118126

Frequently Asked Questions

What is the IUPAC name of 4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]butanoate?
The IUPAC name of 4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]butanoate (CID 7912388) is 4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]butanoate.
What is the SMILES notation for 4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]butanoate?
The canonical SMILES for 4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]butanoate is O=C([O-])CCCN1C(=O)/C(=C\c2ccsc2)SC1=S.
What is the InChIKey of 4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]butanoate?
The InChIKey is YCQNGZHNZNFFHC-RMKNXTFCSA-M. The full InChI is InChI=1S/C12H11NO3S3/c14-10(15)2-1-4-13-11(16)9(19-12(13)17)6-8-3-5-18-7-8/h3,5-7H,1-2,4H2,(H,14,15)/p-1/b9-6+.
What are the key properties of 4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]butanoate?
4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]butanoate has a molecular weight of 312.42 g/mol, XLogP of 1.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]butanoate is sourced from PubChem (CID 7912388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).