(5Z)-5-[[7-ethyl-1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C30H33N3O3S2 — CID 126150271

About (5Z)-5-[[7-ethyl-1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[7-ethyl-1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126150271) has the molecular formula C30H33N3O3S2 and a molecular weight of 547.75 g/mol. Its IUPAC name is (5Z)-5-[[7-ethyl-1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[7-ethyl-1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126150271
• Molecular Formula: C30H33N3O3S2
• Molecular Weight: 547.75 g/mol
• Exact Mass: 547.20
• IUPAC Name: (5Z)-5-[[7-ethyl-1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCc1cccc2c(/C=C3\SC(=S)N(Cc4ccc(OC)cc4)C3=O)cn(CC(=O)N3CCCC[C@H]3C)c12
• InChI: InChI=1S/C30H33N3O3S2/c1-4-22-9-7-10-25-23(18-31(28(22)25)19-27(34)32-15-6-5-8-20(32)2)16-26-29(35)33(30(37)38-26)17-21-11-13-24(36-3)14-12-21/h7,9-14,16,18,20H,4-6,8,15,17,19H2,1-3H3/b26-16-/t20-/m1/s1
• InChIKey: NSKULPWQUWPJHI-WWAUWJAYSA-N
• XLogP: 6.01
• TPSA: 54.78 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.75
LogP ≤ 5	6.01
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)-5-[[7-ethyl-1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[7-ethyl-1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126150271) is (5Z)-5-[[7-ethyl-1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[7-ethyl-1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is CCc1cccc2c(/C=C3\SC(=S)N(Cc4ccc(OC)cc4)C3=O)cn(CC(=O)N3CCCC[C@H]3C)c12.

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

The InChIKey is NSKULPWQUWPJHI-WWAUWJAYSA-N. The full InChI is InChI=1S/C30H33N3O3S2/c1-4-22-9-7-10-25-23(18-31(28(22)25)19-27(34)32-15-6-5-8-20(32)2)16-26-29(35)33(30(37)38-26)17-21-11-13-24(36-3)14-12-21/h7,9-14,16,18,20H,4-6,8,15,17,19H2,1-3H3/b26-16-/t20-/m1/s1.

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

(5Z)-5-[[7-ethyl-1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 547.75 g/mol, XLogP of 6.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[7-ethyl-1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126150271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).