(5Z)-3-(2-cyclopentylethyl)-5-[[7-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C27H33N3O3S2 — CID 126136058

About (5Z)-3-(2-cyclopentylethyl)-5-[[7-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(2-cyclopentylethyl)-5-[[7-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126136058) has the molecular formula C27H33N3O3S2 and a molecular weight of 511.71 g/mol. Its IUPAC name is (5Z)-3-(2-cyclopentylethyl)-5-[[7-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(2-cyclopentylethyl)-5-[[7-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126136058
• Molecular Formula: C27H33N3O3S2
• Molecular Weight: 511.71 g/mol
• Exact Mass: 511.20
• IUPAC Name: (5Z)-3-(2-cyclopentylethyl)-5-[[7-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCc1cccc2c(/C=C3\SC(=S)N(CCC4CCCC4)C3=O)cn(CC(=O)N3CCOCC3)c12
• InChI: InChI=1S/C27H33N3O3S2/c1-2-20-8-5-9-22-21(17-29(25(20)22)18-24(31)28-12-14-33-15-13-28)16-23-26(32)30(27(34)35-23)11-10-19-6-3-4-7-19/h5,8-9,16-17,19H,2-4,6-7,10-15,18H2,1H3/b23-16-
• InChIKey: SJTCRQJDMYSJJW-KQWNVCNZSA-N
• XLogP: 4.84
• TPSA: 54.78 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.71
LogP ≤ 5	4.84
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 (5Z)-3-(2-cyclopentylethyl)-5-[[7-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-(2-cyclopentylethyl)-5-[[7-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126136058) is (5Z)-3-(2-cyclopentylethyl)-5-[[7-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-(2-cyclopentylethyl)-5-[[7-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-(2-cyclopentylethyl)-5-[[7-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCc1cccc2c(/C=C3\SC(=S)N(CCC4CCCC4)C3=O)cn(CC(=O)N3CCOCC3)c12.

What is the InChIKey of (5Z)-3-(2-cyclopentylethyl)-5-[[7-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is SJTCRQJDMYSJJW-KQWNVCNZSA-N. The full InChI is InChI=1S/C27H33N3O3S2/c1-2-20-8-5-9-22-21(17-29(25(20)22)18-24(31)28-12-14-33-15-13-28)16-23-26(32)30(27(34)35-23)11-10-19-6-3-4-7-19/h5,8-9,16-17,19H,2-4,6-7,10-15,18H2,1H3/b23-16-.

What are the key properties of (5Z)-3-(2-cyclopentylethyl)-5-[[7-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-3-(2-cyclopentylethyl)-5-[[7-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 511.71 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(2-cyclopentylethyl)-5-[[7-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126136058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).