2-[(3R)-3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]acetate

C16H11N2O5S2- — CID 2139008

About 2-[(3R)-3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]acetate

2-[(3R)-3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]acetate (PubChem CID 2139008) has the molecular formula C16H11N2O5S2- and a molecular weight of 375.41 g/mol. Its IUPAC name is 2-[(3R)-3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]acetate.

Molecular Properties

• Compound Name: 2-[(3R)-3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]acetate
• PubChem CID: 2139008
• Molecular Formula: C16H11N2O5S2-
• Molecular Weight: 375.41 g/mol
• Exact Mass: 375.01
• IUPAC Name: 2-[(3R)-3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]acetate
• SMILES: O=C([O-])CN1C(=O)C[C@@H](N2C(=O)/C(=C/c3ccccc3)SC2=S)C1=O
• InChI: InChI=1S/C16H12N2O5S2/c19-12-7-10(14(22)17(12)8-13(20)21)18-15(23)11(25-16(18)24)6-9-4-2-1-3-5-9/h1-6,10H,7-8H2,(H,20,21)/p-1/b11-6-/t10-/m1/s1
• InChIKey: LHDUIWCJCIKYBU-CHPNCVJKSA-M
• XLogP: -0.23
• TPSA: 97.82 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.41
LogP ≤ 5	-0.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]acetate?

The IUPAC name of 2-[(3R)-3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]acetate (CID 2139008) is 2-[(3R)-3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]acetate.

What is the SMILES notation for 2-[(3R)-3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]acetate?

The canonical SMILES for 2-[(3R)-3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]acetate is O=C([O-])CN1C(=O)C[C@@H](N2C(=O)/C(=C/c3ccccc3)SC2=S)C1=O.

What is the InChIKey of 2-[(3R)-3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]acetate?

The InChIKey is LHDUIWCJCIKYBU-CHPNCVJKSA-M. The full InChI is InChI=1S/C16H12N2O5S2/c19-12-7-10(14(22)17(12)8-13(20)21)18-15(23)11(25-16(18)24)6-9-4-2-1-3-5-9/h1-6,10H,7-8H2,(H,20,21)/p-1/b11-6-/t10-/m1/s1.

What are the key properties of 2-[(3R)-3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]acetate?

2-[(3R)-3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]acetate has a molecular weight of 375.41 g/mol, XLogP of -0.23, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]acetate is sourced from PubChem (CID 2139008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).