2-[3-[(E)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid

C19H14N2O5S2 — CID 27415542

About 2-[3-[(E)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid

2-[3-[(E)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid (PubChem CID 27415542) has the molecular formula C19H14N2O5S2 and a molecular weight of 414.46 g/mol. Its IUPAC name is 2-[3-[(E)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[(E)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
• PubChem CID: 27415542
• Molecular Formula: C19H14N2O5S2
• Molecular Weight: 414.46 g/mol
• Exact Mass: 414.03
• IUPAC Name: 2-[3-[(E)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
• SMILES: O=C(O)COc1cccc(/C=C2/SC(=S)N(NC(=O)c3ccccc3)C2=O)c1
• InChI: InChI=1S/C19H14N2O5S2/c22-16(23)11-26-14-8-4-5-12(9-14)10-15-18(25)21(19(27)28-15)20-17(24)13-6-2-1-3-7-13/h1-10H,11H2,(H,20,24)(H,22,23)/b15-10+
• InChIKey: HRMNOBYWALKWDC-XNTDXEJSSA-N
• XLogP: 2.70
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.46
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[3-[(E)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid?

The IUPAC name of 2-[3-[(E)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid (CID 27415542) is 2-[3-[(E)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid.

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

The canonical SMILES for 2-[3-[(E)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid is O=C(O)COc1cccc(/C=C2/SC(=S)N(NC(=O)c3ccccc3)C2=O)c1.

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

The InChIKey is HRMNOBYWALKWDC-XNTDXEJSSA-N. The full InChI is InChI=1S/C19H14N2O5S2/c22-16(23)11-26-14-8-4-5-12(9-14)10-15-18(25)21(19(27)28-15)20-17(24)13-6-2-1-3-7-13/h1-10H,11H2,(H,20,24)(H,22,23)/b15-10+.

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

2-[3-[(E)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid has a molecular weight of 414.46 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(E)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid is sourced from PubChem (CID 27415542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).