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

C19H15N3O6S2 — CID 43862597

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

2-[2-[(E)-[3-(4-nitroanilino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid (PubChem CID 43862597) has the molecular formula C19H15N3O6S2 and a molecular weight of 445.48 g/mol. Its IUPAC name is 2-[2-[(E)-[3-(4-nitroanilino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: 2-[2-[(E)-[3-(4-nitroanilino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
• PubChem CID: 43862597
• Molecular Formula: C19H15N3O6S2
• Molecular Weight: 445.48 g/mol
• Exact Mass: 445.04
• IUPAC Name: 2-[2-[(E)-[3-(4-nitroanilino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
• SMILES: CC(Oc1ccccc1/C=C1/SC(=S)N(Nc2ccc([N+](=O)[O-])cc2)C1=O)C(=O)O
• InChI: InChI=1S/C19H15N3O6S2/c1-11(18(24)25)28-15-5-3-2-4-12(15)10-16-17(23)21(19(29)30-16)20-13-6-8-14(9-7-13)22(26)27/h2-11,20H,1H3,(H,24,25)/b16-10+
• InChIKey: VFMDAKRBFIUTFO-MHWRWJLKSA-N
• XLogP: 3.67
• TPSA: 122.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.48
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-[3-(4-nitroanilino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?

The IUPAC name of 2-[2-[(E)-[3-(4-nitroanilino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid (CID 43862597) is 2-[2-[(E)-[3-(4-nitroanilino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid.

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

The canonical SMILES for 2-[2-[(E)-[3-(4-nitroanilino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid is CC(Oc1ccccc1/C=C1/SC(=S)N(Nc2ccc([N+](=O)[O-])cc2)C1=O)C(=O)O.

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

The InChIKey is VFMDAKRBFIUTFO-MHWRWJLKSA-N. The full InChI is InChI=1S/C19H15N3O6S2/c1-11(18(24)25)28-15-5-3-2-4-12(15)10-16-17(23)21(19(29)30-16)20-13-6-8-14(9-7-13)22(26)27/h2-11,20H,1H3,(H,24,25)/b16-10+.

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

2-[2-[(E)-[3-(4-nitroanilino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid has a molecular weight of 445.48 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(E)-[3-(4-nitroanilino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 43862597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).