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

C19H16N2O4S2 — CID 142691235

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

2-amino-3-[4-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]propanoic acid (PubChem CID 142691235) has the molecular formula C19H16N2O4S2 and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-amino-3-[4-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[4-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]propanoic acid
• PubChem CID: 142691235
• Molecular Formula: C19H16N2O4S2
• Molecular Weight: 400.48 g/mol
• Exact Mass: 400.06
• IUPAC Name: 2-amino-3-[4-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]propanoic acid
• SMILES: NC(Cc1ccc(Oc2ccc(C=C3SC(=S)NC3=O)cc2)cc1)C(=O)O
• InChI: InChI=1S/C19H16N2O4S2/c20-15(18(23)24)9-11-1-5-13(6-2-11)25-14-7-3-12(4-8-14)10-16-17(22)21-19(26)27-16/h1-8,10,15H,9,20H2,(H,23,24)(H,21,22,26)
• InChIKey: XTIJDTLYHSRYKR-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 101.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.48
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	3
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-amino-3-[4-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]propanoic acid?

The IUPAC name of 2-amino-3-[4-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]propanoic acid (CID 142691235) is 2-amino-3-[4-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]propanoic acid.

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

The canonical SMILES for 2-amino-3-[4-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]propanoic acid is NC(Cc1ccc(Oc2ccc(C=C3SC(=S)NC3=O)cc2)cc1)C(=O)O.

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

The InChIKey is XTIJDTLYHSRYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4S2/c20-15(18(23)24)9-11-1-5-13(6-2-11)25-14-7-3-12(4-8-14)10-16-17(22)21-19(26)27-16/h1-8,10,15H,9,20H2,(H,23,24)(H,21,22,26).

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

2-amino-3-[4-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]propanoic acid has a molecular weight of 400.48 g/mol, XLogP of 2.92, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[4-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]propanoic acid is sourced from PubChem (CID 142691235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).