4-[3-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid

C28H20N2O4S2 — CID 16629814

About 4-[3-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid

4-[3-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid (PubChem CID 16629814) has the molecular formula C28H20N2O4S2 and a molecular weight of 512.61 g/mol. Its IUPAC name is 4-[3-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
• PubChem CID: 16629814
• Molecular Formula: C28H20N2O4S2
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.09
• IUPAC Name: 4-[3-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
• SMILES: O=C(CCN1C(=O)/C(=C/c2c3ccccc3cc3ccccc23)SC1=S)Nc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C28H20N2O4S2/c31-25(29-20-11-9-17(10-12-20)27(33)34)13-14-30-26(32)24(36-28(30)35)16-23-21-7-3-1-5-18(21)15-19-6-2-4-8-22(19)23/h1-12,15-16H,13-14H2,(H,29,31)(H,33,34)/b24-16-
• InChIKey: ABKAMUNACRSPAX-JLPGSUDCSA-N
• XLogP: 5.92
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid?

The IUPAC name of 4-[3-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid (CID 16629814) is 4-[3-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid.

What is the SMILES notation for 4-[3-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid?

The canonical SMILES for 4-[3-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid is O=C(CCN1C(=O)/C(=C/c2c3ccccc3cc3ccccc23)SC1=S)Nc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[3-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid?

The InChIKey is ABKAMUNACRSPAX-JLPGSUDCSA-N. The full InChI is InChI=1S/C28H20N2O4S2/c31-25(29-20-11-9-17(10-12-20)27(33)34)13-14-30-26(32)24(36-28(30)35)16-23-21-7-3-1-5-18(21)15-19-6-2-4-8-22(19)23/h1-12,15-16H,13-14H2,(H,29,31)(H,33,34)/b24-16-.

What are the key properties of 4-[3-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid?

4-[3-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid has a molecular weight of 512.61 g/mol, XLogP of 5.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid is sourced from PubChem (CID 16629814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).