3-[(5Z)-5-[(6-methoxy-1,2-dimethylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

C18H18N2O4S2 — CID 16649073

About 3-[(5Z)-5-[(6-methoxy-1,2-dimethylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

3-[(5Z)-5-[(6-methoxy-1,2-dimethylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 16649073) has the molecular formula C18H18N2O4S2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 3-[(5Z)-5-[(6-methoxy-1,2-dimethylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(5Z)-5-[(6-methoxy-1,2-dimethylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• PubChem CID: 16649073
• Molecular Formula: C18H18N2O4S2
• Molecular Weight: 390.49 g/mol
• Exact Mass: 390.07
• IUPAC Name: 3-[(5Z)-5-[(6-methoxy-1,2-dimethylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• SMILES: COc1ccc2c(/C=C3\SC(=S)N(CCC(=O)O)C3=O)c(C)n(C)c2c1
• InChI: InChI=1S/C18H18N2O4S2/c1-10-13(12-5-4-11(24-3)8-14(12)19(10)2)9-15-17(23)20(18(25)26-15)7-6-16(21)22/h4-5,8-9H,6-7H2,1-3H3,(H,21,22)/b15-9-
• InChIKey: CJLPERSYDHXVLH-DHDCSXOGSA-N
• XLogP: 3.17
• TPSA: 71.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.49
LogP ≤ 5	3.17
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 3-[(5Z)-5-[(6-methoxy-1,2-dimethylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The IUPAC name of 3-[(5Z)-5-[(6-methoxy-1,2-dimethylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (CID 16649073) is 3-[(5Z)-5-[(6-methoxy-1,2-dimethylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

What is the SMILES notation for 3-[(5Z)-5-[(6-methoxy-1,2-dimethylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The canonical SMILES for 3-[(5Z)-5-[(6-methoxy-1,2-dimethylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is COc1ccc2c(/C=C3\SC(=S)N(CCC(=O)O)C3=O)c(C)n(C)c2c1.

What is the InChIKey of 3-[(5Z)-5-[(6-methoxy-1,2-dimethylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The InChIKey is CJLPERSYDHXVLH-DHDCSXOGSA-N. The full InChI is InChI=1S/C18H18N2O4S2/c1-10-13(12-5-4-11(24-3)8-14(12)19(10)2)9-15-17(23)20(18(25)26-15)7-6-16(21)22/h4-5,8-9H,6-7H2,1-3H3,(H,21,22)/b15-9-.

What are the key properties of 3-[(5Z)-5-[(6-methoxy-1,2-dimethylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

3-[(5Z)-5-[(6-methoxy-1,2-dimethylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 390.49 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5Z)-5-[(6-methoxy-1,2-dimethylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 16649073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).