5-[(5-nitrothiophen-3-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one

C11H8N2O3S3 — CID 47286188

About 5-[(5-nitrothiophen-3-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one

5-[(5-nitrothiophen-3-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 47286188) has the molecular formula C11H8N2O3S3 and a molecular weight of 312.40 g/mol. Its IUPAC name is 5-[(5-nitrothiophen-3-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[(5-nitrothiophen-3-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 47286188
• Molecular Formula: C11H8N2O3S3
• Molecular Weight: 312.40 g/mol
• Exact Mass: 311.97
• IUPAC Name: 5-[(5-nitrothiophen-3-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: C=CCN1C(=O)C(=Cc2csc([N+](=O)[O-])c2)SC1=S
• InChI: InChI=1S/C11H8N2O3S3/c1-2-3-12-10(14)8(19-11(12)17)4-7-5-9(13(15)16)18-6-7/h2,4-6H,1,3H2
• InChIKey: ALMVINVTGWLBFS-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 63.45 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	312.40
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(5-nitrothiophen-3-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[(5-nitrothiophen-3-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 47286188) is 5-[(5-nitrothiophen-3-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[(5-nitrothiophen-3-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[(5-nitrothiophen-3-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCN1C(=O)C(=Cc2csc([N+](=O)[O-])c2)SC1=S.

What is the InChIKey of 5-[(5-nitrothiophen-3-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is ALMVINVTGWLBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O3S3/c1-2-3-12-10(14)8(19-11(12)17)4-7-5-9(13(15)16)18-6-7/h2,4-6H,1,3H2.

What are the key properties of 5-[(5-nitrothiophen-3-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?

5-[(5-nitrothiophen-3-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 312.40 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(5-nitrothiophen-3-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 47286188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).