2-[(E)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid

C18H13NO4S2 — CID 27410381

About 2-[(E)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid

2-[(E)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (PubChem CID 27410381) has the molecular formula C18H13NO4S2 and a molecular weight of 371.44 g/mol. Its IUPAC name is 2-[(E)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[(E)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
• PubChem CID: 27410381
• Molecular Formula: C18H13NO4S2
• Molecular Weight: 371.44 g/mol
• Exact Mass: 371.03
• IUPAC Name: 2-[(E)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
• SMILES: COc1ccc(N2C(=O)/C(=C\c3ccccc3C(=O)O)SC2=S)cc1
• InChI: InChI=1S/C18H13NO4S2/c1-23-13-8-6-12(7-9-13)19-16(20)15(25-18(19)24)10-11-4-2-3-5-14(11)17(21)22/h2-10H,1H3,(H,21,22)/b15-10+
• InChIKey: CYJDGWRJMOXDBF-XNTDXEJSSA-N
• XLogP: 3.80
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.44
LogP ≤ 5	3.80
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 2-[(E)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?

The IUPAC name of 2-[(E)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (CID 27410381) is 2-[(E)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.

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

The canonical SMILES for 2-[(E)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is COc1ccc(N2C(=O)/C(=C\c3ccccc3C(=O)O)SC2=S)cc1.

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

The InChIKey is CYJDGWRJMOXDBF-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H13NO4S2/c1-23-13-8-6-12(7-9-13)19-16(20)15(25-18(19)24)10-11-4-2-3-5-14(11)17(21)22/h2-10H,1H3,(H,21,22)/b15-10+.

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

2-[(E)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid has a molecular weight of 371.44 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is sourced from PubChem (CID 27410381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).