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

C29H26N2O4S2 — CID 6203060

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

methyl 4-[(Z)-[3-[4-(N-benzylanilino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate (PubChem CID 6203060) has the molecular formula C29H26N2O4S2 and a molecular weight of 530.67 g/mol. Its IUPAC name is methyl 4-[(Z)-[3-[4-(N-benzylanilino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(Z)-[3-[4-(N-benzylanilino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
• PubChem CID: 6203060
• Molecular Formula: C29H26N2O4S2
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.13
• IUPAC Name: methyl 4-[(Z)-[3-[4-(N-benzylanilino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
• SMILES: COC(=O)c1ccc(/C=C2\SC(=S)N(CCCC(=O)N(Cc3ccccc3)c3ccccc3)C2=O)cc1
• InChI: InChI=1S/C29H26N2O4S2/c1-35-28(34)23-16-14-21(15-17-23)19-25-27(33)30(29(36)37-25)18-8-13-26(32)31(24-11-6-3-7-12-24)20-22-9-4-2-5-10-22/h2-7,9-12,14-17,19H,8,13,18,20H2,1H3/b25-19-
• InChIKey: IGSOQZOCIQFOGP-PLRJNAJWSA-N
• XLogP: 5.69
• TPSA: 66.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
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-(N-benzylanilino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate?

The IUPAC name of methyl 4-[(Z)-[3-[4-(N-benzylanilino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate (CID 6203060) is methyl 4-[(Z)-[3-[4-(N-benzylanilino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate.

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

The canonical SMILES for methyl 4-[(Z)-[3-[4-(N-benzylanilino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate is COC(=O)c1ccc(/C=C2\SC(=S)N(CCCC(=O)N(Cc3ccccc3)c3ccccc3)C2=O)cc1.

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

The InChIKey is IGSOQZOCIQFOGP-PLRJNAJWSA-N. The full InChI is InChI=1S/C29H26N2O4S2/c1-35-28(34)23-16-14-21(15-17-23)19-25-27(33)30(29(36)37-25)18-8-13-26(32)31(24-11-6-3-7-12-24)20-22-9-4-2-5-10-22/h2-7,9-12,14-17,19H,8,13,18,20H2,1H3/b25-19-.

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

methyl 4-[(Z)-[3-[4-(N-benzylanilino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate has a molecular weight of 530.67 g/mol, XLogP of 5.69, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(Z)-[3-[4-(N-benzylanilino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate is sourced from PubChem (CID 6203060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).