methyl 4-[[3-[4-[2-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]hydrazinyl]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate

C25H22N4O6S3 — CID 4758555

About methyl 4-[[3-[4-[2-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]hydrazinyl]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate

methyl 4-[[3-[4-[2-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]hydrazinyl]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate (PubChem CID 4758555) has the molecular formula C25H22N4O6S3 and a molecular weight of 570.67 g/mol. Its IUPAC name is methyl 4-[[3-[4-[2-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]hydrazinyl]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[3-[4-[2-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]hydrazinyl]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
• PubChem CID: 4758555
• Molecular Formula: C25H22N4O6S3
• Molecular Weight: 570.67 g/mol
• Exact Mass: 570.07
• IUPAC Name: methyl 4-[[3-[4-[2-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]hydrazinyl]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
• SMILES: COC(=O)c1ccc(C=C2SC(=S)N(CCCC(=O)NNC(=O)CSc3nc4ccccc4o3)C2=O)cc1
• InChI: InChI=1S/C25H22N4O6S3/c1-34-23(33)16-10-8-15(9-11-16)13-19-22(32)29(25(36)38-19)12-4-7-20(30)27-28-21(31)14-37-24-26-17-5-2-3-6-18(17)35-24/h2-3,5-6,8-11,13H,4,7,12,14H2,1H3,(H,27,30)(H,28,31)
• InChIKey: KXBDYABZXJOEHK-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 130.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.67
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 methyl 4-[[3-[4-[2-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]hydrazinyl]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate?

The IUPAC name of methyl 4-[[3-[4-[2-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]hydrazinyl]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate (CID 4758555) is methyl 4-[[3-[4-[2-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]hydrazinyl]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate.

What is the SMILES notation for methyl 4-[[3-[4-[2-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]hydrazinyl]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate?

The canonical SMILES for methyl 4-[[3-[4-[2-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]hydrazinyl]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate is COC(=O)c1ccc(C=C2SC(=S)N(CCCC(=O)NNC(=O)CSc3nc4ccccc4o3)C2=O)cc1.

What is the InChIKey of methyl 4-[[3-[4-[2-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]hydrazinyl]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate?

The InChIKey is KXBDYABZXJOEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O6S3/c1-34-23(33)16-10-8-15(9-11-16)13-19-22(32)29(25(36)38-19)12-4-7-20(30)27-28-21(31)14-37-24-26-17-5-2-3-6-18(17)35-24/h2-3,5-6,8-11,13H,4,7,12,14H2,1H3,(H,27,30)(H,28,31).

What are the key properties of methyl 4-[[3-[4-[2-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]hydrazinyl]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate?

methyl 4-[[3-[4-[2-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]hydrazinyl]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate has a molecular weight of 570.67 g/mol, XLogP of 3.54, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[3-[4-[2-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]hydrazinyl]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate is sourced from PubChem (CID 4758555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).