methyl 4-[(Z)-[3-[6-(cyclopentylamino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate

C23H28N2O4S2 — CID 6203899

About methyl 4-[(Z)-[3-[6-(cyclopentylamino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate

methyl 4-[(Z)-[3-[6-(cyclopentylamino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate (PubChem CID 6203899) has the molecular formula C23H28N2O4S2 and a molecular weight of 460.62 g/mol. Its IUPAC name is methyl 4-[(Z)-[3-[6-(cyclopentylamino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(Z)-[3-[6-(cyclopentylamino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
• PubChem CID: 6203899
• Molecular Formula: C23H28N2O4S2
• Molecular Weight: 460.62 g/mol
• Exact Mass: 460.15
• IUPAC Name: methyl 4-[(Z)-[3-[6-(cyclopentylamino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
• SMILES: COC(=O)c1ccc(/C=C2\SC(=S)N(CCCCCC(=O)NC3CCCC3)C2=O)cc1
• InChI: InChI=1S/C23H28N2O4S2/c1-29-22(28)17-12-10-16(11-13-17)15-19-21(27)25(23(30)31-19)14-6-2-3-9-20(26)24-18-7-4-5-8-18/h10-13,15,18H,2-9,14H2,1H3,(H,24,26)/b19-15-
• InChIKey: RHBJESUYFAVHQG-CYVLTUHYSA-N
• XLogP: 4.29
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.62
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[(Z)-[3-[6-(cyclopentylamino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate?

The IUPAC name of methyl 4-[(Z)-[3-[6-(cyclopentylamino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate (CID 6203899) is methyl 4-[(Z)-[3-[6-(cyclopentylamino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate.

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

The canonical SMILES for methyl 4-[(Z)-[3-[6-(cyclopentylamino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate is COC(=O)c1ccc(/C=C2\SC(=S)N(CCCCCC(=O)NC3CCCC3)C2=O)cc1.

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

The InChIKey is RHBJESUYFAVHQG-CYVLTUHYSA-N. The full InChI is InChI=1S/C23H28N2O4S2/c1-29-22(28)17-12-10-16(11-13-17)15-19-21(27)25(23(30)31-19)14-6-2-3-9-20(26)24-18-7-4-5-8-18/h10-13,15,18H,2-9,14H2,1H3,(H,24,26)/b19-15-.

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

methyl 4-[(Z)-[3-[6-(cyclopentylamino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate has a molecular weight of 460.62 g/mol, XLogP of 4.29, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(Z)-[3-[6-(cyclopentylamino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate is sourced from PubChem (CID 6203899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).