4-[5-[(3-naphthalen-1-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid

C25H15NO4S2 — CID 1320298

About 4-[5-[(3-naphthalen-1-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid

4-[5-[(3-naphthalen-1-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid (PubChem CID 1320298) has the molecular formula C25H15NO4S2 and a molecular weight of 457.53 g/mol. Its IUPAC name is 4-[5-[(3-naphthalen-1-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[5-[(3-naphthalen-1-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
• PubChem CID: 1320298
• Molecular Formula: C25H15NO4S2
• Molecular Weight: 457.53 g/mol
• Exact Mass: 457.04
• IUPAC Name: 4-[5-[(3-naphthalen-1-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
• SMILES: O=C(O)c1ccc(-c2ccc(C=C3SC(=S)N(c4cccc5ccccc45)C3=O)o2)cc1
• InChI: InChI=1S/C25H15NO4S2/c27-23-22(14-18-12-13-21(30-18)16-8-10-17(11-9-16)24(28)29)32-25(31)26(23)20-7-3-5-15-4-1-2-6-19(15)20/h1-14H,(H,28,29)
• InChIKey: YZTDYXPBDVGGOG-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 70.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.53
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3-naphthalen-1-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid?

The IUPAC name of 4-[5-[(3-naphthalen-1-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid (CID 1320298) is 4-[5-[(3-naphthalen-1-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid.

What is the SMILES notation for 4-[5-[(3-naphthalen-1-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid?

The canonical SMILES for 4-[5-[(3-naphthalen-1-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid is O=C(O)c1ccc(-c2ccc(C=C3SC(=S)N(c4cccc5ccccc45)C3=O)o2)cc1.

What is the InChIKey of 4-[5-[(3-naphthalen-1-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid?

The InChIKey is YZTDYXPBDVGGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15NO4S2/c27-23-22(14-18-12-13-21(30-18)16-8-10-17(11-9-16)24(28)29)32-25(31)26(23)20-7-3-5-15-4-1-2-6-19(15)20/h1-14H,(H,28,29).

What are the key properties of 4-[5-[(3-naphthalen-1-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid?

4-[5-[(3-naphthalen-1-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid has a molecular weight of 457.53 g/mol, XLogP of 6.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(3-naphthalen-1-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 1320298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).