(5E)-3-(3-chloro-4-methoxyphenyl)-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C20H15ClN2O2S2 — CID 1498688

About (5E)-3-(3-chloro-4-methoxyphenyl)-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(3-chloro-4-methoxyphenyl)-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1498688) has the molecular formula C20H15ClN2O2S2 and a molecular weight of 414.94 g/mol. Its IUPAC name is (5E)-3-(3-chloro-4-methoxyphenyl)-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(3-chloro-4-methoxyphenyl)-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 1498688
• Molecular Formula: C20H15ClN2O2S2
• Molecular Weight: 414.94 g/mol
• Exact Mass: 414.03
• IUPAC Name: (5E)-3-(3-chloro-4-methoxyphenyl)-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1ccc(N2C(=O)/C(=C\c3cn(C)c4ccccc34)SC2=S)cc1Cl
• InChI: InChI=1S/C20H15ClN2O2S2/c1-22-11-12(14-5-3-4-6-16(14)22)9-18-19(24)23(20(26)27-18)13-7-8-17(25-2)15(21)10-13/h3-11H,1-2H3/b18-9+
• InChIKey: XPISLJXRGHGYRZ-GIJQJNRQSA-N
• XLogP: 5.25
• TPSA: 34.47 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.94
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 (5E)-3-(3-chloro-4-methoxyphenyl)-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-(3-chloro-4-methoxyphenyl)-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1498688) is (5E)-3-(3-chloro-4-methoxyphenyl)-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-3-(3-chloro-4-methoxyphenyl)-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-(3-chloro-4-methoxyphenyl)-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(N2C(=O)/C(=C\c3cn(C)c4ccccc34)SC2=S)cc1Cl.

What is the InChIKey of (5E)-3-(3-chloro-4-methoxyphenyl)-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is XPISLJXRGHGYRZ-GIJQJNRQSA-N. The full InChI is InChI=1S/C20H15ClN2O2S2/c1-22-11-12(14-5-3-4-6-16(14)22)9-18-19(24)23(20(26)27-18)13-7-8-17(25-2)15(21)10-13/h3-11H,1-2H3/b18-9+.

What are the key properties of (5E)-3-(3-chloro-4-methoxyphenyl)-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-3-(3-chloro-4-methoxyphenyl)-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 414.94 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(3-chloro-4-methoxyphenyl)-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1498688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).