2-hydroxy-5-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid

C21H13NO4S2 — CID 27431941

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

2-hydroxy-5-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid (PubChem CID 27431941) has the molecular formula C21H13NO4S2 and a molecular weight of 407.47 g/mol. Its IUPAC name is 2-hydroxy-5-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-hydroxy-5-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
• PubChem CID: 27431941
• Molecular Formula: C21H13NO4S2
• Molecular Weight: 407.47 g/mol
• Exact Mass: 407.03
• IUPAC Name: 2-hydroxy-5-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
• SMILES: O=C(O)c1cc(N2C(=O)/C(=C/c3cccc4ccccc34)SC2=S)ccc1O
• InChI: InChI=1S/C21H13NO4S2/c23-17-9-8-14(11-16(17)20(25)26)22-19(24)18(28-21(22)27)10-13-6-3-5-12-4-1-2-7-15(12)13/h1-11,23H,(H,25,26)/b18-10-
• InChIKey: FASCDBYATFJNCM-ZDLGFXPLSA-N
• XLogP: 4.65
• TPSA: 77.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.47
LogP ≤ 5	4.65
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-hydroxy-5-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid (CID 27431941) is 2-hydroxy-5-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid.

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

The canonical SMILES for 2-hydroxy-5-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid is O=C(O)c1cc(N2C(=O)/C(=C/c3cccc4ccccc34)SC2=S)ccc1O.

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

The InChIKey is FASCDBYATFJNCM-ZDLGFXPLSA-N. The full InChI is InChI=1S/C21H13NO4S2/c23-17-9-8-14(11-16(17)20(25)26)22-19(24)18(28-21(22)27)10-13-6-3-5-12-4-1-2-7-15(12)13/h1-11,23H,(H,25,26)/b18-10-.

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

2-hydroxy-5-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid has a molecular weight of 407.47 g/mol, XLogP of 4.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-5-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid is sourced from PubChem (CID 27431941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).