(2R)-2-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioate

C14H12N2O5S2-2 — CID 2024728

About (2R)-2-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioate

(2R)-2-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioate (PubChem CID 2024728) has the molecular formula C14H12N2O5S2-2 and a molecular weight of 352.39 g/mol. Its IUPAC name is (2R)-2-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioate.

Molecular Properties

• Compound Name: (2R)-2-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioate
• PubChem CID: 2024728
• Molecular Formula: C14H12N2O5S2-2
• Molecular Weight: 352.39 g/mol
• Exact Mass: 352.02
• IUPAC Name: (2R)-2-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioate
• SMILES: Cn1cccc1/C=C1\SC(=S)N([C@H](CCC(=O)[O-])C(=O)[O-])C1=O
• InChI: InChI=1S/C14H14N2O5S2/c1-15-6-2-3-8(15)7-10-12(19)16(14(22)23-10)9(13(20)21)4-5-11(17)18/h2-3,6-7,9H,4-5H2,1H3,(H,17,18)(H,20,21)/p-2/b10-7-/t9-/m1/s1
• InChIKey: GXXDZFIPOWKWKL-SBMLRHLQSA-L
• XLogP: -1.13
• TPSA: 105.50 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	352.39
LogP ≤ 5	-1.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioate (CID 2024728) is (2R)-2-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioate.

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

The canonical SMILES for (2R)-2-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioate is Cn1cccc1/C=C1\SC(=S)N([C@H](CCC(=O)[O-])C(=O)[O-])C1=O.

What is the InChIKey of (2R)-2-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioate?

The InChIKey is GXXDZFIPOWKWKL-SBMLRHLQSA-L. The full InChI is InChI=1S/C14H14N2O5S2/c1-15-6-2-3-8(15)7-10-12(19)16(14(22)23-10)9(13(20)21)4-5-11(17)18/h2-3,6-7,9H,4-5H2,1H3,(H,17,18)(H,20,21)/p-2/b10-7-/t9-/m1/s1.

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

(2R)-2-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioate has a molecular weight of 352.39 g/mol, XLogP of -1.13, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioate is sourced from PubChem (CID 2024728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).