methyl 4-[(Z)-[3-[4-(naphthalen-1-ylamino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate

C26H22N2O4S2 — CID 6202980

About methyl 4-[(Z)-[3-[4-(naphthalen-1-ylamino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate

methyl 4-[(Z)-[3-[4-(naphthalen-1-ylamino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate (PubChem CID 6202980) has the molecular formula C26H22N2O4S2 and a molecular weight of 490.61 g/mol. Its IUPAC name is methyl 4-[(Z)-[3-[4-(naphthalen-1-ylamino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(Z)-[3-[4-(naphthalen-1-ylamino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
• PubChem CID: 6202980
• Molecular Formula: C26H22N2O4S2
• Molecular Weight: 490.61 g/mol
• Exact Mass: 490.10
• IUPAC Name: methyl 4-[(Z)-[3-[4-(naphthalen-1-ylamino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
• SMILES: COC(=O)c1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3cccc4ccccc34)C2=O)cc1
• InChI: InChI=1S/C26H22N2O4S2/c1-32-25(31)19-13-11-17(12-14-19)16-22-24(30)28(26(33)34-22)15-5-10-23(29)27-21-9-4-7-18-6-2-3-8-20(18)21/h2-4,6-9,11-14,16H,5,10,15H2,1H3,(H,27,29)/b22-16-
• InChIKey: ZXUOYXZPJSDNGA-JWGURIENSA-N
• XLogP: 5.25
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.61
LogP ≤ 5	5.25
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': '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-[4-(naphthalen-1-ylamino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate?

The IUPAC name of methyl 4-[(Z)-[3-[4-(naphthalen-1-ylamino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate (CID 6202980) is methyl 4-[(Z)-[3-[4-(naphthalen-1-ylamino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate.

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

The canonical SMILES for methyl 4-[(Z)-[3-[4-(naphthalen-1-ylamino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate is COC(=O)c1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3cccc4ccccc34)C2=O)cc1.

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

The InChIKey is ZXUOYXZPJSDNGA-JWGURIENSA-N. The full InChI is InChI=1S/C26H22N2O4S2/c1-32-25(31)19-13-11-17(12-14-19)16-22-24(30)28(26(33)34-22)15-5-10-23(29)27-21-9-4-7-18-6-2-3-8-20(18)21/h2-4,6-9,11-14,16H,5,10,15H2,1H3,(H,27,29)/b22-16-.

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

methyl 4-[(Z)-[3-[4-(naphthalen-1-ylamino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate has a molecular weight of 490.61 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(Z)-[3-[4-(naphthalen-1-ylamino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate is sourced from PubChem (CID 6202980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).