2-[(5E)-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate

C21H13Cl2N2O3S2- — CID 2290250

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

2-[(5E)-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate (PubChem CID 2290250) has the molecular formula C21H13Cl2N2O3S2- and a molecular weight of 476.39 g/mol. Its IUPAC name is 2-[(5E)-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
• PubChem CID: 2290250
• Molecular Formula: C21H13Cl2N2O3S2-
• Molecular Weight: 476.39 g/mol
• Exact Mass: 474.98
• IUPAC Name: 2-[(5E)-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
• SMILES: O=C([O-])CN1C(=O)/C(=C\c2cn(Cc3c(Cl)cccc3Cl)c3ccccc23)SC1=S
• InChI: InChI=1S/C21H14Cl2N2O3S2/c22-15-5-3-6-16(23)14(15)10-24-9-12(13-4-1-2-7-17(13)24)8-18-20(28)25(11-19(26)27)21(29)30-18/h1-9H,10-11H2,(H,26,27)/p-1/b18-8+
• InChIKey: YVPMMGBWHVUGSC-QGMBQPNBSA-M
• XLogP: 3.95
• TPSA: 65.37 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.39
LogP ≤ 5	3.95
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 2-[(5E)-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?

The IUPAC name of 2-[(5E)-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate (CID 2290250) is 2-[(5E)-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate.

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

The canonical SMILES for 2-[(5E)-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate is O=C([O-])CN1C(=O)/C(=C\c2cn(Cc3c(Cl)cccc3Cl)c3ccccc23)SC1=S.

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

The InChIKey is YVPMMGBWHVUGSC-QGMBQPNBSA-M. The full InChI is InChI=1S/C21H14Cl2N2O3S2/c22-15-5-3-6-16(23)14(15)10-24-9-12(13-4-1-2-7-17(13)24)8-18-20(28)25(11-19(26)27)21(29)30-18/h1-9H,10-11H2,(H,26,27)/p-1/b18-8+.

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

2-[(5E)-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate has a molecular weight of 476.39 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 2290250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).