methyl 4-[[5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylamino]benzoate

C19H14Cl2N2O3S2 — CID 4161491

About methyl 4-[[5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylamino]benzoate

methyl 4-[[5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylamino]benzoate (PubChem CID 4161491) has the molecular formula C19H14Cl2N2O3S2 and a molecular weight of 453.37 g/mol. Its IUPAC name is methyl 4-[[5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylamino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylamino]benzoate
• PubChem CID: 4161491
• Molecular Formula: C19H14Cl2N2O3S2
• Molecular Weight: 453.37 g/mol
• Exact Mass: 451.98
• IUPAC Name: methyl 4-[[5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylamino]benzoate
• SMILES: COC(=O)c1ccc(NCN2C(=O)C(=Cc3c(Cl)cccc3Cl)SC2=S)cc1
• InChI: InChI=1S/C19H14Cl2N2O3S2/c1-26-18(25)11-5-7-12(8-6-11)22-10-23-17(24)16(28-19(23)27)9-13-14(20)3-2-4-15(13)21/h2-9,22H,10H2,1H3
• InChIKey: XZXVYNLLHWEZQN-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.37
LogP ≤ 5	5.05
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-[[5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylamino]benzoate?

The IUPAC name of methyl 4-[[5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylamino]benzoate (CID 4161491) is methyl 4-[[5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylamino]benzoate.

What is the SMILES notation for methyl 4-[[5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylamino]benzoate?

The canonical SMILES for methyl 4-[[5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylamino]benzoate is COC(=O)c1ccc(NCN2C(=O)C(=Cc3c(Cl)cccc3Cl)SC2=S)cc1.

What is the InChIKey of methyl 4-[[5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylamino]benzoate?

The InChIKey is XZXVYNLLHWEZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2N2O3S2/c1-26-18(25)11-5-7-12(8-6-11)22-10-23-17(24)16(28-19(23)27)9-13-14(20)3-2-4-15(13)21/h2-9,22H,10H2,1H3.

What are the key properties of methyl 4-[[5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylamino]benzoate?

methyl 4-[[5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylamino]benzoate has a molecular weight of 453.37 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylamino]benzoate is sourced from PubChem (CID 4161491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).