4-[5-[[1-(2-nitrophenyl)sulfonylpyrrol-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

C18H15N3O7S3 — CID 72655448

About 4-[5-[[1-(2-nitrophenyl)sulfonylpyrrol-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

4-[5-[[1-(2-nitrophenyl)sulfonylpyrrol-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (PubChem CID 72655448) has the molecular formula C18H15N3O7S3 and a molecular weight of 481.53 g/mol. Its IUPAC name is 4-[5-[[1-(2-nitrophenyl)sulfonylpyrrol-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[5-[[1-(2-nitrophenyl)sulfonylpyrrol-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• PubChem CID: 72655448
• Molecular Formula: C18H15N3O7S3
• Molecular Weight: 481.53 g/mol
• Exact Mass: 481.01
• IUPAC Name: 4-[5-[[1-(2-nitrophenyl)sulfonylpyrrol-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• SMILES: O=C(O)CCCN1C(=O)C(=Cc2cccn2S(=O)(=O)c2ccccc2[N+](=O)[O-])SC1=S
• InChI: InChI=1S/C18H15N3O7S3/c22-16(23)8-4-9-19-17(24)14(30-18(19)29)11-12-5-3-10-20(12)31(27,28)15-7-2-1-6-13(15)21(25)26/h1-3,5-7,10-11H,4,8-9H2,(H,22,23)
• InChIKey: JCWSFVORQXPONQ-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 139.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.53
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[1-(2-nitrophenyl)sulfonylpyrrol-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

The IUPAC name of 4-[5-[[1-(2-nitrophenyl)sulfonylpyrrol-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (CID 72655448) is 4-[5-[[1-(2-nitrophenyl)sulfonylpyrrol-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

What is the SMILES notation for 4-[5-[[1-(2-nitrophenyl)sulfonylpyrrol-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

The canonical SMILES for 4-[5-[[1-(2-nitrophenyl)sulfonylpyrrol-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is O=C(O)CCCN1C(=O)C(=Cc2cccn2S(=O)(=O)c2ccccc2[N+](=O)[O-])SC1=S.

What is the InChIKey of 4-[5-[[1-(2-nitrophenyl)sulfonylpyrrol-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

The InChIKey is JCWSFVORQXPONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O7S3/c22-16(23)8-4-9-19-17(24)14(30-18(19)29)11-12-5-3-10-20(12)31(27,28)15-7-2-1-6-13(15)21(25)26/h1-3,5-7,10-11H,4,8-9H2,(H,22,23).

What are the key properties of 4-[5-[[1-(2-nitrophenyl)sulfonylpyrrol-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

4-[5-[[1-(2-nitrophenyl)sulfonylpyrrol-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid has a molecular weight of 481.53 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[1-(2-nitrophenyl)sulfonylpyrrol-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is sourced from PubChem (CID 72655448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).