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

C29H30N4O5S2 — CID 4759508

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

methyl 4-[[3-[6-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate (PubChem CID 4759508) has the molecular formula C29H30N4O5S2 and a molecular weight of 578.72 g/mol. Its IUPAC name is methyl 4-[[3-[6-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[3-[6-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
• PubChem CID: 4759508
• Molecular Formula: C29H30N4O5S2
• Molecular Weight: 578.72 g/mol
• Exact Mass: 578.17
• IUPAC Name: methyl 4-[[3-[6-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
• SMILES: COC(=O)c1ccc(C=C2SC(=S)N(CCCCCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1
• InChI: InChI=1S/C29H30N4O5S2/c1-19-25(27(36)33(31(19)2)22-10-6-4-7-11-22)30-24(34)12-8-5-9-17-32-26(35)23(40-29(32)39)18-20-13-15-21(16-14-20)28(37)38-3/h4,6-7,10-11,13-16,18H,5,8-9,12,17H2,1-3H3,(H,30,34)
• InChIKey: MJXHIPOGYLJZLE-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 102.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.72
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of methyl 4-[[3-[6-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate (CID 4759508) is methyl 4-[[3-[6-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate.

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

The canonical SMILES for methyl 4-[[3-[6-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate is COC(=O)c1ccc(C=C2SC(=S)N(CCCCCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1.

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

The InChIKey is MJXHIPOGYLJZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O5S2/c1-19-25(27(36)33(31(19)2)22-10-6-4-7-11-22)30-24(34)12-8-5-9-17-32-26(35)23(40-29(32)39)18-20-13-15-21(16-14-20)28(37)38-3/h4,6-7,10-11,13-16,18H,5,8-9,12,17H2,1-3H3,(H,30,34).

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

methyl 4-[[3-[6-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate has a molecular weight of 578.72 g/mol, XLogP of 4.67, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[3-[6-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate is sourced from PubChem (CID 4759508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).