methyl 4-[(E)-[3-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate

C22H23N3O5S2 — CID 6385532

About methyl 4-[(E)-[3-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate

methyl 4-[(E)-[3-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate (PubChem CID 6385532) has the molecular formula C22H23N3O5S2 and a molecular weight of 473.58 g/mol. Its IUPAC name is methyl 4-[(E)-[3-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(E)-[3-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
• PubChem CID: 6385532
• Molecular Formula: C22H23N3O5S2
• Molecular Weight: 473.58 g/mol
• Exact Mass: 473.11
• IUPAC Name: methyl 4-[(E)-[3-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
• SMILES: COC(=O)c1ccc(/C=C2/SC(=S)N(CCCCCC(=O)Nc3cc(C)on3)C2=O)cc1
• InChI: InChI=1S/C22H23N3O5S2/c1-14-12-18(24-30-14)23-19(26)6-4-3-5-11-25-20(27)17(32-22(25)31)13-15-7-9-16(10-8-15)21(28)29-2/h7-10,12-13H,3-6,11H2,1-2H3,(H,23,24,26)/b17-13+
• InChIKey: VFGYOPHVOJHPBB-GHRIWEEISA-N
• XLogP: 4.17
• TPSA: 101.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.58
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 methyl 4-[(E)-[3-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate?

The IUPAC name of methyl 4-[(E)-[3-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate (CID 6385532) is methyl 4-[(E)-[3-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate.

What is the SMILES notation for methyl 4-[(E)-[3-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate?

The canonical SMILES for methyl 4-[(E)-[3-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate is COC(=O)c1ccc(/C=C2/SC(=S)N(CCCCCC(=O)Nc3cc(C)on3)C2=O)cc1.

What is the InChIKey of methyl 4-[(E)-[3-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate?

The InChIKey is VFGYOPHVOJHPBB-GHRIWEEISA-N. The full InChI is InChI=1S/C22H23N3O5S2/c1-14-12-18(24-30-14)23-19(26)6-4-3-5-11-25-20(27)17(32-22(25)31)13-15-7-9-16(10-8-15)21(28)29-2/h7-10,12-13H,3-6,11H2,1-2H3,(H,23,24,26)/b17-13+.

What are the key properties of methyl 4-[(E)-[3-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate?

methyl 4-[(E)-[3-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate has a molecular weight of 473.58 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(E)-[3-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate is sourced from PubChem (CID 6385532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).